----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Mar 10 15:27:57 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 15193616 62570016 20% / cp HNF2_DZV_dipole_2_212.inp /Users/Shared/HNF2_DZV_dipole_2_212.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/HNF2_DZV_dipole_2_212.efp setenv IRCDATA /Users/Shared/DATIRC/HNF2_DZV_dipole_2_212.irc setenv INPUT /Users/Shared/HNF2_DZV_dipole_2_212.F05 setenv PUNCH /Users/Shared/DATIRC/HNF2_DZV_dipole_2_212.dat setenv AOINTS /Users/Shared/HNF2_DZV_dipole_2_212.F08 setenv MOINTS /Users/Shared/HNF2_DZV_dipole_2_212.F09 setenv DICTNRY /Users/Shared/HNF2_DZV_dipole_2_212.F10 setenv DRTFILE /Users/Shared/HNF2_DZV_dipole_2_212.F11 setenv CIVECTR /Users/Shared/HNF2_DZV_dipole_2_212.F12 setenv CASINTS /Users/Shared/HNF2_DZV_dipole_2_212.F13 setenv CIINTS /Users/Shared/HNF2_DZV_dipole_2_212.F14 setenv WORK15 /Users/Shared/HNF2_DZV_dipole_2_212.F15 setenv WORK16 /Users/Shared/HNF2_DZV_dipole_2_212.F16 setenv CSFSAVE /Users/Shared/HNF2_DZV_dipole_2_212.F17 setenv FOCKDER /Users/Shared/HNF2_DZV_dipole_2_212.F18 setenv WORK19 /Users/Shared/HNF2_DZV_dipole_2_212.F19 setenv DASORT /Users/Shared/HNF2_DZV_dipole_2_212.F20 setenv DFTINTS /Users/Shared/HNF2_DZV_dipole_2_212.F21 setenv DFTGRID /Users/Shared/HNF2_DZV_dipole_2_212.F22 setenv JKFILE /Users/Shared/HNF2_DZV_dipole_2_212.F23 setenv ORDINT /Users/Shared/HNF2_DZV_dipole_2_212.F24 setenv EFPIND /Users/Shared/HNF2_DZV_dipole_2_212.F25 setenv PCMDATA /Users/Shared/HNF2_DZV_dipole_2_212.F26 setenv PCMINTS /Users/Shared/HNF2_DZV_dipole_2_212.F27 setenv SVPWRK1 /Users/Shared/HNF2_DZV_dipole_2_212.F26 setenv SVPWRK2 /Users/Shared/HNF2_DZV_dipole_2_212.F27 setenv MLTPL /Users/Shared/HNF2_DZV_dipole_2_212.F28 setenv MLTPLT /Users/Shared/HNF2_DZV_dipole_2_212.F29 setenv DAFL30 /Users/Shared/HNF2_DZV_dipole_2_212.F30 setenv SOINTX /Users/Shared/HNF2_DZV_dipole_2_212.F31 setenv SOINTY /Users/Shared/HNF2_DZV_dipole_2_212.F32 setenv SOINTZ /Users/Shared/HNF2_DZV_dipole_2_212.F33 setenv SORESC /Users/Shared/HNF2_DZV_dipole_2_212.F34 setenv SIMEN /Users/Shared/DATIRC/HNF2_DZV_dipole_2_212.simen setenv SIMCOR /Users/Shared/DATIRC/HNF2_DZV_dipole_2_212.simcor setenv GCILIST /Users/Shared/HNF2_DZV_dipole_2_212.F37 setenv HESSIAN /Users/Shared/HNF2_DZV_dipole_2_212.F38 setenv SOCCDAT /Users/Shared/HNF2_DZV_dipole_2_212.F40 setenv AABB41 /Users/Shared/HNF2_DZV_dipole_2_212.F41 setenv BBAA42 /Users/Shared/HNF2_DZV_dipole_2_212.F42 setenv BBBB43 /Users/Shared/HNF2_DZV_dipole_2_212.F43 setenv MCQD50 /Users/Shared/HNF2_DZV_dipole_2_212.F50 setenv MCQD51 /Users/Shared/HNF2_DZV_dipole_2_212.F51 setenv MCQD52 /Users/Shared/HNF2_DZV_dipole_2_212.F52 setenv MCQD53 /Users/Shared/HNF2_DZV_dipole_2_212.F53 setenv MCQD54 /Users/Shared/HNF2_DZV_dipole_2_212.F54 setenv MCQD55 /Users/Shared/HNF2_DZV_dipole_2_212.F55 setenv MCQD56 /Users/Shared/HNF2_DZV_dipole_2_212.F56 setenv MCQD57 /Users/Shared/HNF2_DZV_dipole_2_212.F57 setenv MCQD58 /Users/Shared/HNF2_DZV_dipole_2_212.F58 setenv MCQD59 /Users/Shared/HNF2_DZV_dipole_2_212.F59 setenv MCQD60 /Users/Shared/HNF2_DZV_dipole_2_212.F60 setenv MCQD61 /Users/Shared/HNF2_DZV_dipole_2_212.F61 setenv MCQD62 /Users/Shared/HNF2_DZV_dipole_2_212.F62 setenv MCQD63 /Users/Shared/HNF2_DZV_dipole_2_212.F63 setenv MCQD64 /Users/Shared/HNF2_DZV_dipole_2_212.F64 setenv NMRINT1 /Users/Shared/HNF2_DZV_dipole_2_212.F61 setenv NMRINT2 /Users/Shared/HNF2_DZV_dipole_2_212.F62 setenv NMRINT3 /Users/Shared/HNF2_DZV_dipole_2_212.F63 setenv NMRINT4 /Users/Shared/HNF2_DZV_dipole_2_212.F64 setenv NMRINT5 /Users/Shared/HNF2_DZV_dipole_2_212.F65 setenv NMRINT6 /Users/Shared/HNF2_DZV_dipole_2_212.F66 setenv DCPHFH2 /Users/Shared/HNF2_DZV_dipole_2_212.F67 setenv DCPHF21 /Users/Shared/HNF2_DZV_dipole_2_212.F68 setenv ELNUINT /Users/Shared/HNF2_DZV_dipole_2_212.F67 setenv NUNUINT /Users/Shared/HNF2_DZV_dipole_2_212.F68 setenv GVVPT /Users/Shared/HNF2_DZV_dipole_2_212.F69 setenv NUMOIN /Users/Shared/HNF2_DZV_dipole_2_212.F69 setenv NUMOCAS /Users/Shared/HNF2_DZV_dipole_2_212.F70 setenv NUELMO /Users/Shared/HNF2_DZV_dipole_2_212.F71 setenv NUELCAS /Users/Shared/HNF2_DZV_dipole_2_212.F72 setenv GMCREF /Users/Shared/HNF2_DZV_dipole_2_212.F70 setenv GMCO2R /Users/Shared/HNF2_DZV_dipole_2_212.F71 setenv GMCROC /Users/Shared/HNF2_DZV_dipole_2_212.F72 setenv GMCOOC /Users/Shared/HNF2_DZV_dipole_2_212.F73 setenv GMCCC0 /Users/Shared/HNF2_DZV_dipole_2_212.F74 setenv GMCHMA /Users/Shared/HNF2_DZV_dipole_2_212.F75 setenv GMCEI1 /Users/Shared/HNF2_DZV_dipole_2_212.F76 setenv GMCEI2 /Users/Shared/HNF2_DZV_dipole_2_212.F77 setenv GMCEOB /Users/Shared/HNF2_DZV_dipole_2_212.F78 setenv GMCEDT /Users/Shared/HNF2_DZV_dipole_2_212.F79 setenv GMCERF /Users/Shared/HNF2_DZV_dipole_2_212.F80 setenv GMCHCR /Users/Shared/HNF2_DZV_dipole_2_212.F81 setenv GMCGJK /Users/Shared/HNF2_DZV_dipole_2_212.F82 setenv GMCGAI /Users/Shared/HNF2_DZV_dipole_2_212.F83 setenv GMCGEO /Users/Shared/HNF2_DZV_dipole_2_212.F84 setenv GMCTE1 /Users/Shared/HNF2_DZV_dipole_2_212.F85 setenv GMCTE2 /Users/Shared/HNF2_DZV_dipole_2_212.F86 setenv GMCHEF /Users/Shared/HNF2_DZV_dipole_2_212.F87 setenv GMCMOL /Users/Shared/HNF2_DZV_dipole_2_212.F88 setenv GMCMOS /Users/Shared/HNF2_DZV_dipole_2_212.F89 setenv GMCWGT /Users/Shared/HNF2_DZV_dipole_2_212.F90 setenv GMCRM2 /Users/Shared/HNF2_DZV_dipole_2_212.F91 setenv GMCRM1 /Users/Shared/HNF2_DZV_dipole_2_212.F92 setenv GMCR00 /Users/Shared/HNF2_DZV_dipole_2_212.F93 setenv GMCRP1 /Users/Shared/HNF2_DZV_dipole_2_212.F94 setenv GMCRP2 /Users/Shared/HNF2_DZV_dipole_2_212.F95 setenv GMCVEF /Users/Shared/HNF2_DZV_dipole_2_212.F96 setenv GMCDIN /Users/Shared/HNF2_DZV_dipole_2_212.F97 setenv GMC2SZ /Users/Shared/HNF2_DZV_dipole_2_212.F98 setenv GMCCCS /Users/Shared/HNF2_DZV_dipole_2_212.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_dipole_2_212 -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_dipole_2_212 ****************************************************** * GAMESS VERSION = 11 APR 2008 (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) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, 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. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, 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 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 EXECUTION OF GAMESS BEGUN Wed Mar 10 15:27:57 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=DZV NDFUNC=2 NFFUNC=1 NPFUNC=2 DIFFS=.TRUE. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=20 $END INPUT CARD> $DATA INPUT CARD>HNF2 INPUT CARD>C1 INPUT CARD>N 7.0 0.00000 -0.59468 -0.16245 INPUT CARD>F 9.0 -1.06078 0.20947 0.05230 INPUT CARD>F 9.0 1.06078 0.20947 0.05230 INPUT CARD>H 1.0 -0.00000 -1.17348 0.66007 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DZV IGAUSS= 0 POLAR=DUNNING NDFUNC= 2 NFFUNC= 1 DIFFSP= F NPFUNC= 2 DIFFS= T SPLIT2= 2.00000000 .50000000 RUN TITLE --------- HNF2 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 .0000000000 -1.1237822504 -.3069859867 F 9.0 -2.0045835333 .3958409026 .0988326692 F 9.0 2.0045835333 .3958409026 .0988326692 H 1.0 .0000000000 -2.2175556521 1.2473514327 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3483431 * 1.3483431 * 1.0057577 * 2 F 1.3483431 * .0000000 2.1215600 * 1.8458573 * 3 F 1.3483431 * 2.1215600 * .0000000 1.8458573 * 4 H 1.0057577 * 1.8458573 * 1.8458573 * .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) N 1 S 1 5909.0000000 .001189999548 1 S 2 887.5000000 .009098996542 1 S 3 204.7000000 .044144983225 1 S 4 59.8400000 .150463942825 1 S 5 20.0000000 .356740864442 1 S 6 7.1930000 .446532830321 1 S 7 2.6860000 .145602944672 2 S 8 7.1930000 -.160405033446 2 S 9 .7000000 1.058215220651 3 S 10 .2133000 1.000000000000 4 P 11 26.7900000 .018253998243 4 P 12 5.9560000 .116460988791 4 P 13 1.7070000 .390177962446 4 P 14 .5314000 .637101938680 5 P 15 .1654000 1.000000000000 6 D 16 1.6000000 1.000000000000 7 D 17 .4000000 1.000000000000 8 F 18 1.0000000 1.000000000000 F 9 S 19 9995.0000000 .001165998577 9 S 20 1506.0000000 .008875989168 9 S 21 350.3000000 .042379948279 9 S 22 104.1000000 .142928825569 9 S 23 34.8400000 .355371566302 9 S 24 12.2200000 .462084436069 9 S 25 4.3690000 .140847828108 10 S 26 12.2200000 -.148451921450 10 S 27 1.2080000 1.055269441626 11 S 28 .3634000 1.000000000000 12 P 29 44.3600000 .020876002398 12 P 30 10.0800000 .130107014946 12 P 31 2.9960000 .396166045508 12 P 32 .9383000 .620404071267 13 P 33 .2733000 1.000000000000 14 D 34 1.8000000 1.000000000000 15 D 35 .4500000 1.000000000000 16 F 36 1.8500000 1.000000000000 F 17 S 37 9995.0000000 .001165998577 17 S 38 1506.0000000 .008875989168 17 S 39 350.3000000 .042379948279 17 S 40 104.1000000 .142928825569 17 S 41 34.8400000 .355371566302 17 S 42 12.2200000 .462084436069 17 S 43 4.3690000 .140847828108 18 S 44 12.2200000 -.148451921450 18 S 45 1.2080000 1.055269441626 19 S 46 .3634000 1.000000000000 20 P 47 44.3600000 .020876002398 20 P 48 10.0800000 .130107014946 20 P 49 2.9960000 .396166045508 20 P 50 .9383000 .620404071267 21 P 51 .2733000 1.000000000000 22 D 52 1.8000000 1.000000000000 23 D 53 .4500000 1.000000000000 24 F 54 1.8500000 1.000000000000 H 25 S 55 19.2384000 .032827991019 25 S 56 2.8987200 .231203936751 25 S 57 .6534720 .817225776436 26 S 58 .1630642 1.000000000000 27 S 59 .0360000 1.000000000000 28 P 60 2.0000000 1.000000000000 29 P 61 .5000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 29 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 102 NUMBER OF ELECTRONS = 26 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 13 NUMBER OF OCCUPIED ORBITALS (BETA ) = 13 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 78.4976102791 $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 =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= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 102 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 102 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .05 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .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 = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5946800000 -.1624500000 F 9.0 -1.0607800000 .2094700000 .0523000000 F 9.0 1.0607800000 .2094700000 .0523000000 H 1.0 .0000000000 -1.1734800000 .6600700000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .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 79312 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 13 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .17 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .10 TOTAL CPU TIME = .3 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 78.4976102791 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 1157 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF ITERS= 133854 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 5252 INTEGRALS, T= .03 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.1944919554 -253.1944919554 .194238767 .000000000 11920706 1628 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7927335270 -.5982415716 .153160307 .067906980 11933762 1712 3 2 0 -253.8251861712 -.0324526442 .045985003 .030431215 11911524 2604 4 3 0 -253.8344508896 -.0092647183 .012069783 .004400954 11888084 3229 5 4 0 -253.8347728338 -.0003219443 .007607736 .002324086 11877422 3949 6 5 0 -253.8348302516 -.0000574177 .002127663 .000804817 11859998 4482 7 6 0 -253.8348370273 -.0000067757 .000419424 .000133416 11818035 5011 8 7 0 -253.8348376215 -.0000005942 .000186470 .000053832 11733890 5771 9 8 0 -253.8348376834 -.0000000619 .000045945 .000012898 11498872 6733 10 9 0 -253.8348376870 -.0000000036 .000006056 .000003077 11149968 8340 11 10 0 -253.8348376873 -.0000000003 .000002034 .000000808 10741241 10920 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.8 SECONDS ( 6.3 SEC/ITER) FOCK TIME ON FIRST 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2 YY -2.023304 -2.377556 49 F 2 ZZ -1.909538 -2.372543 50 F 2 XY .148584 .048684 51 F 2 XZ .047755 -.123017 52 F 2 YZ -.048397 .070721 53 F 2 XXX .041080 .146477 54 F 2 YYY -.057052 -.067901 55 F 2 ZZZ -.013341 .016727 56 F 2 XXY -.002039 -.034222 57 F 2 XXZ .001679 -.018200 58 F 2 YYX .050738 .037519 59 F 2 YYZ -.002470 .004525 60 F 2 ZZX .071873 .024675 61 F 2 ZZY -.023210 -.034321 62 F 2 XYZ -.010681 .020133 63 F 3 S .654093 -.642852 64 F 3 S .622152 -1.086029 65 F 3 S -6.566024 6.704727 66 F 3 X -.020652 .047784 67 F 3 Y -.016478 .026569 68 F 3 Z -.002602 .002941 69 F 3 X -.608505 .578351 70 F 3 Y -.365619 .368797 71 F 3 Z -.109330 -.164689 72 F 3 XX 1.409879 -1.372204 73 F 3 YY 1.476219 -1.369709 74 F 3 ZZ 1.510942 -1.362142 75 F 3 XY -.027532 .016257 76 F 3 XZ -.007100 -.025547 77 F 3 YZ -.011122 -.014789 78 F 3 XX 2.314880 -2.311374 79 F 3 YY 2.023304 -2.377556 80 F 3 ZZ 1.909538 -2.372543 81 F 3 XY .148584 -.048684 82 F 3 XZ .047755 .123017 83 F 3 YZ .048397 .070721 84 F 3 XXX .041080 -.146477 85 F 3 YYY .057052 -.067901 86 F 3 ZZZ .013341 .016727 87 F 3 XXY .002039 -.034222 88 F 3 XXZ -.001679 -.018200 89 F 3 YYX .050738 -.037519 90 F 3 YYZ .002470 .004525 91 F 3 ZZX .071873 -.024675 92 F 3 ZZY .023210 -.034321 93 F 3 XYZ -.010681 -.020133 94 H 4 S .000000 .041984 95 H 4 S .000000 -1.286555 96 H 4 S .000000 .065323 97 H 4 X -.003000 .000000 98 H 4 Y .000000 .077950 99 H 4 Z .000000 -.017996 100 H 4 X -.060722 .000000 101 H 4 Y .000000 -.152113 102 H 4 Z .000000 -.171574 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 69.11 TOTAL CPU TIME = 69.5 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 94.0 SECONDS, CPU UTILIZATION IS 73.88% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -509.1369013029 TWO ELECTRON ENERGY = 176.8044533365 NUCLEAR REPULSION ENERGY = 78.4976102791 ------------------ TOTAL ENERGY = -253.8348376873 ELECTRON-ELECTRON POTENTIAL ENERGY = 176.8044533365 NUCLEUS-ELECTRON POTENTIAL ENERGY = -763.0187761589 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 78.4976102791 ------------------ TOTAL POTENTIAL ENERGY = -507.7167125433 TOTAL KINETIC ENERGY = 253.8818748560 VIRIAL RATIO (V/T) = 1.9998147281 --------------------------------------- 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 .000131 .000243 1.999805 .448190 .195679 2 .999935 .999881 .000030 .766128 .902279 3 .999935 .999881 .000030 .766128 .902279 4 .000000 -.000005 .000136 .019554 -.000237 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .991986 .651957 .473895 .471859 .025220 2 .392320 .576898 .762241 .762327 .987470 3 .392320 .576898 .762241 .762327 .987470 4 .223374 .194248 .001622 .003487 -.000159 11 12 13 2.000000 2.000000 2.000000 1 .041564 .371906 1.286979 2 .979217 .725376 .311240 3 .979217 .725376 .311240 4 .000002 .177342 .090541 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99986 1.96373 2 N 1 S .90465 .36605 3 N 1 S .64065 .27371 4 N 1 X .56438 .35076 5 N 1 Y .77438 .48920 6 N 1 Z 1.28997 .82937 7 N 1 X .07684 .14712 8 N 1 Y .13655 .19407 9 N 1 Z .31914 .30273 10 N 1 XX .00647 .13964 11 N 1 YY .00411 .14385 12 N 1 ZZ .00400 .14659 13 N 1 XY .00934 .01042 14 N 1 XZ .00283 .00275 15 N 1 YZ .00433 .00513 16 N 1 XX .05024 .16031 17 N 1 YY .03615 .14089 18 N 1 ZZ .01874 .12105 19 N 1 XY .04055 .11319 20 N 1 XZ .02444 .07243 21 N 1 YZ .02572 .08767 22 N 1 XXX .00970 .14658 23 N 1 YYY -.00032 .16185 24 N 1 ZZZ -.00636 .25507 25 N 1 XXY .01095 .11937 26 N 1 XXZ .00502 .10629 27 N 1 YYX .00928 .09216 28 N 1 YYZ .00138 .12652 29 N 1 ZZX -.00382 .04822 30 N 1 ZZY -.00270 .08852 31 N 1 XYZ .00294 .01017 32 F 2 S 1.99952 1.97101 33 F 2 S 1.00301 .60752 34 F 2 S .96017 .39544 35 F 2 X 1.16445 .75867 36 F 2 Y 1.28044 .84410 37 F 2 Z 1.45758 .97018 38 F 2 X .40502 .34568 39 F 2 Y .44998 .38072 40 F 2 Z .49434 .40224 41 F 2 XX -.00817 .19765 42 F 2 YY -.01065 .19936 43 F 2 ZZ -.01237 .20188 44 F 2 XY .00263 .00206 45 F 2 XZ .00078 .00054 46 F 2 YZ .00049 .00033 47 F 2 XX -.02226 .08034 48 F 2 YY -.01819 .07449 49 F 2 ZZ -.01583 .06557 50 F 2 XY .00919 .02626 51 F 2 XZ .00276 .02190 52 F 2 YZ .00280 .01678 53 F 2 XXX .00907 .22906 54 F 2 YYY .00382 .24844 55 F 2 ZZZ -.00186 .27987 56 F 2 XXY .00448 .12050 57 F 2 XXZ .00378 .12911 58 F 2 YYX .00184 .10878 59 F 2 YYZ .00182 .12901 60 F 2 ZZX -.00205 .10259 61 F 2 ZZY -.00141 .11311 62 F 2 XYZ .00016 .00032 63 F 3 S 1.99952 1.97101 64 F 3 S 1.00301 .60752 65 F 3 S .96017 .39544 66 F 3 X 1.16445 .75867 67 F 3 Y 1.28044 .84410 68 F 3 Z 1.45758 .97018 69 F 3 X .40502 .34568 70 F 3 Y .44998 .38072 71 F 3 Z .49434 .40224 72 F 3 XX -.00817 .19765 73 F 3 YY -.01065 .19936 74 F 3 ZZ -.01237 .20188 75 F 3 XY .00263 .00206 76 F 3 XZ .00078 .00054 77 F 3 YZ .00049 .00033 78 F 3 XX -.02226 .08034 79 F 3 YY -.01819 .07449 80 F 3 ZZ -.01583 .06557 81 F 3 XY .00919 .02626 82 F 3 XZ .00276 .02190 83 F 3 YZ .00280 .01678 84 F 3 XXX .00907 .22906 85 F 3 YYY .00382 .24844 86 F 3 ZZZ -.00186 .27987 87 F 3 XXY .00448 .12050 88 F 3 XXZ .00378 .12911 89 F 3 YYX .00184 .10878 90 F 3 YYZ .00182 .12901 91 F 3 ZZX -.00205 .10259 92 F 3 ZZY -.00141 .11311 93 F 3 XYZ .00016 .00032 94 H 4 S .50831 .36977 95 H 4 S .15674 .19151 96 H 4 S .01353 .05029 97 H 4 X .00039 .00036 98 H 4 Y .00320 .00396 99 H 4 Z .00484 .00566 100 H 4 X .00084 .01729 101 H 4 Y .00465 .03488 102 H 4 Z .01741 .06377 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.1812793 2 .1980140 9.0527900 3 .1980140 -.0544257 9.0527900 4 .3821062 -.0310367 -.0310367 .3898704 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.959414 .040586 7.215438 -.215438 2 F 9.165342 -.165342 9.023535 -.023535 3 F 9.165342 -.165342 9.023535 -.023535 4 H .709903 .290097 .737491 .262509 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.348 1.020 1 3 1.348 1.020 1 4 1.006 .920 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.960 2.960 .000 2 F 1.014 1.014 .000 3 F 1.014 1.014 .000 4 H .930 .930 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.055287 .013464 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -1.561385 1.278956 2.018329 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .13 TOTAL CPU TIME = 69.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 94.0 SECONDS, CPU UTILIZATION IS 74.02% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .11 TOTAL CPU TIME = 69.7 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 96.0 SECONDS, CPU UTILIZATION IS 72.59% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 291224 WORDS. USING 973629 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 1401/ 7467 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 83844 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 16.96 TOTAL CPU TIME = 86.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 114.0 SECONDS, CPU UTILIZATION IS 76.01% NSERCH= 0 ENERGY= -253.8348377 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0033291 -.0025950 2 F 9.0 -.0033011 .0023699 .0004914 3 F 9.0 .0033011 .0023699 .0004914 4 H 1.0 .0000000 -.0014107 .0016123 MAXIMUM GRADIENT = .0033291 RMS GRADIENT = .0021586 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .015061 RADIUS OF STEP TAKEN= .01506 CURRENT TRUST RADIUS= .30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5900710987 -.1578467828 F 9.0 -1.0594207965 .2072223278 .0509539209 F 9.0 1.0594207965 .2072223278 .0509539209 H 1.0 .0000000000 -1.1735935568 .6581589409 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3422544 * 1.3422544 * 1.0031769 * 2 F 1.3422544 * .0000000 2.1188416 * 1.8432913 * 3 F 1.3422544 * 2.1188416 * .0000000 1.8432913 * 4 H 1.0031769 * 1.8432913 * 1.8432913 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 86.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 114.0 SECONDS, CPU UTILIZATION IS 76.03% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .07 TOTAL CPU TIME = 86.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 114.0 SECONDS, CPU UTILIZATION IS 76.09% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8347791509 -253.8347791509 .002798327 .001750524 11933978 1651 2 1 0 -253.8348459663 -.0000668154 .001594087 .000707546 11871784 4504 3 2 0 -253.8348531675 -.0000072012 .000568873 .000172467 11830050 4924 4 3 0 -253.8348536427 -.0000004752 .000152558 .000079126 11739766 5962 5 4 0 -253.8348537153 -.0000000726 .000063976 .000022998 11580979 6819 6 5 0 -253.8348537228 -.0000000075 .000011381 .000006199 11352226 7844 7 6 0 -253.8348537234 -.0000000007 .000006717 .000001089 10953432 9651 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 43.2 SECONDS ( 6.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.4, LAST ITERATION= 5.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8348537234 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 43.37 TOTAL CPU TIME = 130.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 174.0 SECONDS, CPU UTILIZATION IS 74.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .12 TOTAL CPU TIME = 130.2 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 174.0 SECONDS, CPU UTILIZATION IS 74.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 17.26 TOTAL CPU TIME = 147.5 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 73.75% NSERCH= 1 ENERGY= -253.8348537 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 .0030497 .0025105 2 F 9.0 -.0001132 -.0011835 -.0009110 3 F 9.0 .0001132 -.0011835 -.0009110 4 H 1.0 .0000000 -.0006826 -.0006886 MAXIMUM GRADIENT = .0030497 RMS GRADIENT = .0013238 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000160361 PREDICTED ENERGY CHANGE WAS -.0000483392 RATIO= .332 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .027535 RADIUS OF STEP TAKEN= .02754 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5957229842 -.1644056635 F 9.0 -1.0524936412 .2076085777 .0538399535 F 9.0 1.0524936412 .2076085777 .0538399535 H 1.0 .0000000000 -1.1687141711 .6589457564 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3419075 * 1.3419075 * 1.0031084 * 2 F 1.3419075 * .0000000 2.1049873 * 1.8352548 * 3 F 1.3419075 * 2.1049873 * .0000000 1.8352548 * 4 H 1.0031084 * 1.8352548 * 1.8352548 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 147.5 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 73.76% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 147.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 73.79% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8347163811 -253.8347163811 .002325061 .002231677 11943990 1515 2 1 0 -253.8348110680 -.0000946869 .001937751 .001109865 11876341 4468 3 2 0 -253.8348263664 -.0000152983 .000583186 .000219321 11863745 4902 4 3 0 -253.8348273629 -.0000009965 .000272250 .000111118 11784972 5630 5 4 0 -253.8348275678 -.0000002049 .000055588 .000025632 11703689 6180 6 5 0 -253.8348275783 -.0000000105 .000038621 .000011593 11333980 7635 7 6 0 -253.8348275797 -.0000000014 .000010294 .000002759 11096029 8756 8 7 0 -253.8348275797 .0000000000 .000003248 .000001061 10703037 10946 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 50.1 SECONDS ( 6.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.6, LAST ITERATION= 5.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8348275797 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 50.35 TOTAL CPU TIME = 197.9 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 282.0 SECONDS, CPU UTILIZATION IS 70.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .11 TOTAL CPU TIME = 198.0 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 282.0 SECONDS, CPU UTILIZATION IS 70.22% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 17.24 TOTAL CPU TIME = 215.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 306.0 SECONDS, CPU UTILIZATION IS 70.35% NSERCH= 2 ENERGY= -253.8348276 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0001068 -.0019698 2 F 9.0 .0034661 -.0007424 .0007684 3 F 9.0 -.0034661 -.0007424 .0007684 4 H 1.0 .0000000 .0015917 .0004330 MAXIMUM GRADIENT = .0034661 RMS GRADIENT = .0016564 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS .0000261437 PREDICTED ENERGY CHANGE WAS -.0000428178 RATIO= -.611 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .018199 RADIUS OF STEP TAKEN= .01820 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5936275122 -.1609999336 F 9.0 -1.0579082140 .2082829280 .0522077529 F 9.0 1.0579082140 .2082829280 .0522077529 H 1.0 .0000000000 -1.1721583438 .6588044278 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3445028 * 1.3445028 * 1.0033828 * 2 F 1.3445028 * .0000000 2.1158164 * 1.8419412 * 3 F 1.3445028 * 2.1158164 * .0000000 1.8419412 * 4 H 1.0033828 * 1.8419412 * 1.8419412 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .03 TOTAL CPU TIME = 215.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 306.0 SECONDS, CPU UTILIZATION IS 70.36% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 215.4 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 306.0 SECONDS, CPU UTILIZATION IS 70.38% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8348376251 -253.8348376251 .001411981 .001028306 11936172 1627 2 1 0 -253.8348699277 -.0000323026 .001102080 .000559515 11867650 4784 3 2 0 -253.8348747315 -.0000048037 .000334514 .000147952 11836178 5181 4 3 0 -253.8348751593 -.0000004278 .000141827 .000063939 11720328 5996 5 4 0 -253.8348752381 -.0000000788 .000036540 .000015522 11633938 6686 6 5 0 -253.8348752439 -.0000000058 .000018942 .000007243 11315155 8008 7 6 0 -253.8348752446 -.0000000007 .000010611 .000002838 10913285 9718 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 43.9 SECONDS ( 6.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.5, LAST ITERATION= 5.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8348752446 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 44.13 TOTAL CPU TIME = 259.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 378.0 SECONDS, CPU UTILIZATION IS 68.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .11 TOTAL CPU TIME = 259.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 378.0 SECONDS, CPU UTILIZATION IS 68.68% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 17.25 TOTAL CPU TIME = 276.9 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 400.0 SECONDS, CPU UTILIZATION IS 69.21% NSERCH= 3 ENERGY= -253.8348752 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0008087 .0000297 2 F 9.0 -.0003672 .0004171 .0000511 3 F 9.0 .0003672 .0004171 .0000511 4 H 1.0 .0000000 -.0000255 -.0001318 MAXIMUM GRADIENT = .0008087 RMS GRADIENT = .0003286 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000476650 PREDICTED ENERGY CHANGE WAS -.0000505700 RATIO= .943 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .003897 RADIUS OF STEP TAKEN= .00390 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5926840202 -.1614968836 F 9.0 -1.0582829836 .2073332307 .0524490484 F 9.0 1.0582829836 .2073332307 .0524490484 H 1.0 .0000000000 -1.1712024412 .6588187868 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3437869 * 1.3437869 * 1.0037935 * 2 F 1.3437869 * .0000000 2.1165660 * 1.8406542 * 3 F 1.3437869 * 2.1165660 * .0000000 1.8406542 * 4 H 1.0037935 * 1.8406542 * 1.8406542 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 276.9 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 400.0 SECONDS, CPU UTILIZATION IS 69.22% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 276.9 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 400.0 SECONDS, CPU UTILIZATION IS 69.23% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8348722450 -253.8348722450 .000479221 .000285944 11935763 1631 2 1 0 -253.8348745390 -.0000022940 .000263129 .000123431 11802173 5442 3 2 0 -253.8348748906 -.0000003516 .000118068 .000032001 11714280 5969 4 3 0 -253.8348749114 -.0000000208 .000043250 .000015518 11479138 7298 5 4 0 -253.8348749156 -.0000000043 .000008910 .000004139 11234236 8351 6 5 0 -253.8348749157 -.0000000001 .000002515 .000001170 10773822 11183 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 37.3 SECONDS ( 6.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.5, LAST ITERATION= 5.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8348749157 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 37.43 TOTAL CPU TIME = 314.4 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 452.0 SECONDS, CPU UTILIZATION IS 69.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .11 TOTAL CPU TIME = 314.5 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 452.0 SECONDS, CPU UTILIZATION IS 69.57% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 17.26 TOTAL CPU TIME = 331.7 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 480.0 SECONDS, CPU UTILIZATION IS 69.11% NSERCH= 4 ENERGY= -253.8348749 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 .0006815 -.0004613 2 F 9.0 -.0000819 -.0003499 .0000477 3 F 9.0 .0000819 -.0003499 .0000477 4 H 1.0 .0000000 .0000182 .0003659 MAXIMUM GRADIENT = .0006815 RMS GRADIENT = .0002992 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS .0000003289 PREDICTED ENERGY CHANGE WAS -.0000012248 RATIO= -.269 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .003642 RADIUS OF STEP TAKEN= .00364 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5931254742 -.1608150461 F 9.0 -1.0575097546 .2079975053 .0521451332 F 9.0 1.0575097546 .2079975053 .0521451332 H 1.0 .0000000000 -1.1720895364 .6587447797 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3436804 * 1.3436804 * 1.0034330 * 2 F 1.3436804 * .0000000 2.1150195 * 1.8414479 * 3 F 1.3436804 * 2.1150195 * .0000000 1.8414479 * 4 H 1.0034330 * 1.8414479 * 1.8414479 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .03 TOTAL CPU TIME = 331.8 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 480.0 SECONDS, CPU UTILIZATION IS 69.12% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 331.8 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 480.0 SECONDS, CPU UTILIZATION IS 69.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8348740953 -253.8348740953 .000341071 .000266672 11936657 1627 2 1 0 -253.8348755410 -.0000014457 .000232107 .000120772 11796511 5570 3 2 0 -253.8348758064 -.0000002653 .000094450 .000032675 11692794 6037 4 3 0 -253.8348758214 -.0000000151 .000025128 .000012574 11447687 7369 5 4 0 -253.8348758249 -.0000000035 .000005509 .000002123 11117862 8772 6 5 0 -253.8348758250 -.0000000001 .000002218 .000000865 10594699 12019 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 37.3 SECONDS ( 6.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.4, LAST ITERATION= 5.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8348758250 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 37.48 TOTAL CPU TIME = 369.3 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 538.0 SECONDS, CPU UTILIZATION IS 68.64% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .11 TOTAL CPU TIME = 369.4 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 538.0 SECONDS, CPU UTILIZATION IS 68.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 17.55 TOTAL CPU TIME = 387.0 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 570.0 SECONDS, CPU UTILIZATION IS 67.89% NSERCH= 5 ENERGY= -253.8348758 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 .0001671 .0001976 2 F 9.0 .0001842 -.0000704 -.0000599 3 F 9.0 -.0001842 -.0000704 -.0000599 4 H 1.0 .0000000 -.0000264 -.0000778 MAXIMUM GRADIENT = .0001976 RMS GRADIENT = .0001150 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000009092 PREDICTED ENERGY CHANGE WAS -.0000012084 RATIO= .752 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .001082 RADIUS OF STEP TAKEN= .00108 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5932762813 -.1610842144 F 9.0 -1.0577889557 .2079650603 .0522606319 F 9.0 1.0577889557 .2079650602 .0522606319 H 1.0 .0000000001 -1.1718738392 .6587829506 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3440317 * 1.3440317 * 1.0034726 * 2 F 1.3440317 * .0000000 2.1155779 * 1.8413968 * 3 F 1.3440317 * 2.1155779 * .0000000 1.8413968 * 4 H 1.0034726 * 1.8413968 * 1.8413968 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 387.0 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 570.0 SECONDS, CPU UTILIZATION IS 67.89% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 387.0 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 570.0 SECONDS, CPU UTILIZATION IS 67.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8348757118 -253.8348757118 .000152426 .000083394 11936413 1627 2 1 0 -253.8348759190 -.0000002072 .000088497 .000036486 11712128 6221 3 2 0 -253.8348759422 -.0000000232 .000027801 .000007714 11409843 7002 4 3 0 -253.8348759435 -.0000000013 .000007667 .000003535 11067587 9147 5 4 0 -253.8348759437 -.0000000001 .000002949 .000001317 10761983 11038 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 31.1 SECONDS ( 6.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.6, LAST ITERATION= 6.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8348759437 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 31.24 TOTAL CPU TIME = 418.3 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 618.0 SECONDS, CPU UTILIZATION IS 67.68% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .13 TOTAL CPU TIME = 418.4 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 618.0 SECONDS, CPU UTILIZATION IS 67.70% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 17.45 TOTAL CPU TIME = 435.9 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 640.0 SECONDS, CPU UTILIZATION IS 68.10% NSERCH= 6 ENERGY= -253.8348759 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0001443 -.0000347 2 F 9.0 -.0000698 .0000665 .0000211 3 F 9.0 .0000698 .0000665 .0000211 4 H 1.0 .0000000 .0000114 -.0000075 MAXIMUM GRADIENT = .0001443 RMS GRADIENT = .0000589 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000001187 PREDICTED ENERGY CHANGE WAS -.0000001882 RATIO= .631 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .000246 RADIUS OF STEP TAKEN= .00025 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000001 -.5931877458 -.1610399911 F 9.0 -1.0577485237 .2079267371 .0522419025 F 9.0 1.0577485238 .2079267373 .0522419024 H 1.0 -.0000000003 -1.1718857285 .6587761862 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3439143 * 1.3439143 * 1.0034889 * 2 F 1.3439143 * .0000000 2.1154970 * 1.8413577 * 3 F 1.3439143 * 2.1154970 * .0000000 1.8413577 * 4 H 1.0034889 * 1.8413577 * 1.8413577 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 435.9 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 640.0 SECONDS, CPU UTILIZATION IS 68.11% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 435.9 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 640.0 SECONDS, CPU UTILIZATION IS 68.12% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8348759471 -253.8348759471 .000043955 .000033644 11941616 1627 2 1 0 -253.8348759661 -.0000000190 .000021392 .000012123 11466822 7453 3 2 0 -253.8348759679 -.0000000018 .000007453 .000002130 11083844 8743 4 3 0 -253.8348759683 -.0000000003 .000002178 .000000829 10654351 11957 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 24.4 SECONDS ( 6.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.5, LAST ITERATION= 5.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8348759683 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 24.58 TOTAL CPU TIME = 460.5 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 672.0 SECONDS, CPU UTILIZATION IS 68.53% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .12 TOTAL CPU TIME = 460.6 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 674.0 SECONDS, CPU UTILIZATION IS 68.34% ...... END OF 2-ELECTRON GRADIENT ...... 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253.9068727657 VIRIAL RATIO (V/T) = 1.9997164441 --------------------------------------- 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 .000132 .000247 1.999806 .451867 .198407 2 .999945 .999868 .000028 .764204 .900919 3 .999923 .999890 .000028 .764204 .900919 4 .000000 -.000005 .000137 .019725 -.000245 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .983648 .650625 .473326 .474815 .025655 2 .396189 .577504 .762538 .760849 .987262 3 .396189 .577504 .762538 .760849 .987262 4 .223974 .194368 .001598 .003488 -.000180 11 12 13 2.000000 2.000000 2.000000 1 .041046 .373014 1.288449 2 .979476 .724092 .310554 3 .979476 .724092 .310554 4 .000002 .178803 .090443 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99985 1.96347 2 N 1 S .90277 .36454 3 N 1 S .63825 .27280 4 N 1 X .56685 .35206 5 N 1 Y .77740 .49097 6 N 1 Z 1.29141 .83006 7 N 1 X .07610 .14690 8 N 1 Y .13590 .19371 9 N 1 Z .31858 .30190 10 N 1 XX .00671 .13920 11 N 1 YY .00425 .14339 12 N 1 ZZ .00403 .14604 13 N 1 XY .00952 .01061 14 N 1 XZ .00289 .00281 15 N 1 YZ .00438 .00521 16 N 1 XX .05052 .16088 17 N 1 YY .03637 .14133 18 N 1 ZZ .01867 .12082 19 N 1 XY .04061 .11404 20 N 1 XZ .02472 .07337 21 N 1 YZ .02582 .08856 22 N 1 XXX .00958 .14729 23 N 1 YYY -.00046 .16237 24 N 1 ZZZ -.00646 .25502 25 N 1 XXY .01081 .11998 26 N 1 XXZ .00511 .10634 27 N 1 YYX .00918 .09269 28 N 1 YYZ .00138 .12661 29 N 1 ZZX -.00387 .04832 30 N 1 ZZY -.00283 .08881 31 N 1 XYZ .00298 .01036 32 F 2 S 1.99951 1.97098 33 F 2 S 1.00258 .60678 34 F 2 S .95907 .39469 35 F 2 X 1.16556 .75917 36 F 2 Y 1.28105 .84435 37 F 2 Z 1.45786 .97022 38 F 2 X .40392 .34476 39 F 2 Y .44907 .37988 40 F 2 Z .49355 .40127 41 F 2 XX -.00807 .19736 42 F 2 YY -.01061 .19907 43 F 2 ZZ -.01236 .20160 44 F 2 XY .00267 .00210 45 F 2 XZ .00079 .00055 46 F 2 YZ .00050 .00034 47 F 2 XX -.02232 .08050 48 F 2 YY -.01822 .07454 49 F 2 ZZ -.01583 .06545 50 F 2 XY .00920 .02646 51 F 2 XZ .00276 .02221 52 F 2 YZ .00283 .01704 53 F 2 XXX .00914 .22923 54 F 2 YYY .00385 .24849 55 F 2 ZZZ -.00183 .27985 56 F 2 XXY .00454 .12066 57 F 2 XXZ .00382 .12908 58 F 2 YYX .00187 .10894 59 F 2 YYZ .00184 .12898 60 F 2 ZZX -.00207 .10262 61 F 2 ZZY -.00142 .11312 62 F 2 XYZ .00017 .00033 63 F 3 S 1.99951 1.97098 64 F 3 S 1.00258 .60678 65 F 3 S .95907 .39469 66 F 3 X 1.16556 .75917 67 F 3 Y 1.28105 .84435 68 F 3 Z 1.45786 .97022 69 F 3 X .40392 .34476 70 F 3 Y .44907 .37988 71 F 3 Z .49355 .40127 72 F 3 XX -.00807 .19736 73 F 3 YY -.01061 .19907 74 F 3 ZZ -.01236 .20160 75 F 3 XY .00267 .00210 76 F 3 XZ .00079 .00055 77 F 3 YZ .00050 .00034 78 F 3 XX -.02232 .08050 79 F 3 YY -.01822 .07454 80 F 3 ZZ -.01583 .06545 81 F 3 XY .00920 .02646 82 F 3 XZ .00276 .02221 83 F 3 YZ .00283 .01704 84 F 3 XXX .00914 .22923 85 F 3 YYY .00385 .24849 86 F 3 ZZZ -.00183 .27985 87 F 3 XXY .00454 .12066 88 F 3 XXZ .00382 .12908 89 F 3 YYX .00187 .10894 90 F 3 YYZ .00184 .12898 91 F 3 ZZX -.00207 .10262 92 F 3 ZZY -.00142 .11312 93 F 3 XYZ .00017 .00033 94 H 4 S .51019 .37032 95 H 4 S .15689 .19116 96 H 4 S .01365 .05039 97 H 4 X .00039 .00036 98 H 4 Y .00323 .00402 99 H 4 Z .00487 .00569 100 H 4 X .00078 .01739 101 H 4 Y .00463 .03504 102 H 4 Z .01748 .06397 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.1809361 2 .1983108 9.0517879 3 .1983108 -.0551926 9.0517879 4 .3834793 -.0314782 -.0314782 .3915844 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.961037 .038963 7.220480 -.220480 2 F 9.163428 -.163428 9.020593 -.020593 3 F 9.163428 -.163428 9.020593 -.020593 4 H .712107 .287893 .738333 .261667 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.344 1.022 1 3 1.344 1.022 1 4 1.003 .921 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.965 2.965 .000 2 F 1.016 1.016 .000 3 F 1.016 1.016 .000 4 H .931 .931 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.056575 .014043 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -1.543416 1.279379 2.004730 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .17 TOTAL CPU TIME = 478.0 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 698.0 SECONDS, CPU UTILIZATION IS 68.48% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -253.8348759683 0.000000000E+00 7.680934077E-06-2.993079995E-06-3.151027544E-07-3.533182597E-06 -2.657499131E-07 3.153293340E-07-3.532865855E-06-2.658714250E-07 0.000000000E+00 -6.148885151E-07 3.524701139E-06 1.321862912E-09-1.543416338E+00 1.279378637E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .00 TOTAL CPU TIME = 478.0 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 698.0 SECONDS, CPU UTILIZATION IS 68.48% 973677 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 10 15:39:35 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 467.043149 + 10.945245 = 477.988394 1: 0.002644 + 0.006487 = 0.009131 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Wed Mar 10 15:39:38 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 505 Mar 10 15:27 /Users/Shared/HNF2_DZV_dipole_2_212.F05 -rw-r--r-- 1 student wheel 1701440 Mar 10 15:39 /Users/Shared/HNF2_DZV_dipole_2_212.F10 0.101u 0.155s 11:40.97 0.0% 0+0k 0+11io 0pf+0w