/home/cry98/CRYSTAL2000/pub10_2_040115/bin/Linux-pgf/v1_0_2 /data/tmp3610 Neopentane MOLECULE 44 3 6 0.000000000 0.000000000 0.000000000 6 0.893151756 -0.893151756 0.893151756 1 1.551948982 -0.296135169 1.551948982 BOHRANGS 0.529177249 END 6 4 0 0 6 2.0 1.0 .3047524880D+04 .1834737130D-02 .4573695180D+03 .1403732280D-01 .1039486850D+03 .6884262220D-01 .2921015530D+02 .2321844430D+00 .9286662960D+01 .4679413480D+00 .3163926960D+01 .3623119850D+00 0 1 3 4.0 1.0 .7868272350D+01 -.1193324200D+00 .6899906660D-01 .1881288540D+01 -.1608541520D+00 .3164239610D+00 .5442492580D+00 .1143456440D+01 .7443082910D+00 0 1 1 0.0 1.0 .1687144782D+00 .1000000000D+01 .1000000000D+01 0 3 1 0.0 1.0 .8000000000D+00 .1000000000D+01 1 3 0 0 3 1.0 1.0 .1873113696D+02 .3349460434D-01 .2825394365D+01 .2347269535D+00 .6401216923D+00 .8137573262D+00 0 0 1 0.0 1.0 .1612777588D+00 .1000000000D+01 0 2 1 0.0 1.0 .1100000000D+01 .1000000000D+01 99 0 GAUSS98 END TOLINTEG 20 20 20 20 20 NOBIPOLA END FMIXING 30 TOLDEP 8 END Mon May 24 18:24:54 CEST 2004 ******************************************************************************* * * * CRYSTAL03 * * Release : 1.0.2 - built 19 Jan 2004 14:52 * * * * MAIN AUTHORS * * * * V.R. SAUNDERS(1), R. DOVESI(2), C. ROETTI(2), R. ORLANDO (2,3), * * C.M. ZICOVICH-WILSON(2,4), N.M. HARRISON(1,5), K. DOLL(1,6), * * B. CIVALLERI(2), I. J. BUSH(1), Ph. D'ARCO(2,7), M. LLUNELL(2,8) * * * * * * (1) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CLRC DARESBURY (UK) * * http://www.cse.dl.ac.uk/Activity/CRYSTAL * * (2) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * http://www.crystal.unito.it * * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY) * * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (5) IMPERIAL COLLEGE - LONDON (UK) * * (6) TU BRAUNSCHWEIG - BRAUNSCHWEIG (GERMANY) * * (7) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE) * * (8) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * * ******************************************************************************* EEEEEEEEEE STARTING DATE 24 05 2004 TIME 18:24:54.5 Neopentane MOLECULAR CALCULATION POINT GROUP N. 44 : -43M OR TD CORRESPONDING SPACE GROUP : P -4 3 M NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 3 INPUT COORDINATES ATOM AT. N. COORDINATES 1 6 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 6 8.931517560000E-01 -8.931517560000E-01 8.931517560000E-01 3 1 1.551948982000E+00 -2.961351690000E-01 1.551948982000E+00 COORDINATES OF THE EQUIVALENT ATOMS (ANGSTROMS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 6 C 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 2 1 6 C 8.93151756000E-01 -8.93151756000E-01 8.93151756000E-01 3 2 2 6 C -8.93151756000E-01 8.93151756000E-01 8.93151756000E-01 4 2 3 6 C 8.93151756000E-01 8.93151756000E-01 -8.93151756000E-01 5 2 4 6 C -8.93151756000E-01 -8.93151756000E-01 -8.93151756000E-01 6 3 1 1 H 1.55194898200E+00 -2.96135169000E-01 1.55194898200E+00 7 3 2 1 H -1.55194898200E+00 2.96135169000E-01 1.55194898200E+00 8 3 3 1 H 1.55194898200E+00 2.96135169000E-01 -1.55194898200E+00 9 3 4 1 H -1.55194898200E+00 -2.96135169000E-01 -1.55194898200E+00 10 3 5 1 H 1.55194898200E+00 1.55194898200E+00 -2.96135169000E-01 11 3 6 1 H -2.96135169000E-01 1.55194898200E+00 1.55194898200E+00 12 3 7 1 H -1.55194898200E+00 -1.55194898200E+00 -2.96135169000E-01 13 3 8 1 H 2.96135169000E-01 1.55194898200E+00 -1.55194898200E+00 14 3 9 1 H 1.55194898200E+00 -1.55194898200E+00 2.96135169000E-01 15 3 10 1 H 2.96135169000E-01 -1.55194898200E+00 1.55194898200E+00 16 3 11 1 H -1.55194898200E+00 1.55194898200E+00 2.96135169000E-01 17 3 12 1 H -2.96135169000E-01 -1.55194898200E+00 -1.55194898200E+00 NUMBER OF SYMMETRY OPERATORS : 24 ******************************************************************************* * GEOMETRY MANIPULATION - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP BOHR TO ANGSTROM CONVERSION FACTOR = 0.529177249 **** 24 SYMMOPS - TRANSLATORS IN FRACTIONARY UNITS V INV ROTATION MATRICES TRANSLATOR 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 3 3 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 4 4 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 5 6 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 7 8 0.00 -1.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 9 10 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 10 9 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 11 12 0.00 1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 12 11 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 13 13 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 14 14 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 15 16 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 16 15 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 17 17 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 18 18 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 19 21 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 20 22 0.00 0.00 -1.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 21 19 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 22 20 0.00 0.00 1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 23 23 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 24 24 0.00 0.00 -1.00 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 0 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 17 ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 T 6 C 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 6 C 8.931517560000E-01 -8.931517560000E-01 8.931517560000E-01 3 F 6 C -8.931517560000E-01 8.931517560000E-01 8.931517560000E-01 4 F 6 C 8.931517560000E-01 8.931517560000E-01 -8.931517560000E-01 5 F 6 C -8.931517560000E-01 -8.931517560000E-01 -8.931517560000E-01 6 T 1 H 1.551948982000E+00 -2.961351690000E-01 1.551948982000E+00 7 F 1 H -1.551948982000E+00 2.961351690000E-01 1.551948982000E+00 8 F 1 H 1.551948982000E+00 2.961351690000E-01 -1.551948982000E+00 9 F 1 H -1.551948982000E+00 -2.961351690000E-01 -1.551948982000E+00 10 F 1 H 1.551948982000E+00 1.551948982000E+00 -2.961351690000E-01 11 F 1 H -2.961351690000E-01 1.551948982000E+00 1.551948982000E+00 12 F 1 H -1.551948982000E+00 -1.551948982000E+00 -2.961351690000E-01 13 F 1 H 2.961351690000E-01 1.551948982000E+00 -1.551948982000E+00 14 F 1 H 1.551948982000E+00 -1.551948982000E+00 2.961351690000E-01 15 F 1 H 2.961351690000E-01 -1.551948982000E+00 1.551948982000E+00 16 F 1 H -1.551948982000E+00 1.551948982000E+00 2.961351690000E-01 17 F 1 H -2.961351690000E-01 -1.551948982000E+00 -1.551948982000E+00 T = ATOM BELONGING TO THE ASYMMETRIC UNIT INTRACELL NUCLEAR REPULSION (A.U.) 1.9629460389085E+02 BASIS SET INPUT - INSERT KEYWORD 'PRINT' TO PRINT BS INFORMATION GGGGGGGGGGGGGGGGGGGG INPUT FOR GAUSSIAN IN FORT.92 GGGGGGGGGGGGGGGGGGGG INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** INPUTM **** NO BIPOLAR EXPANSION ******************************************************************************* N. OF ATOMS PER CELL 17 COULOMB OVERLAP TOL (T1) 10**-20 NUMBER OF SHELLS 56 COULOMB PENETRATION TOL (T2) 10**-20 NUMBER OF AO 130 EXCHANGE OVERLAP TOL (T3) 10**-20 N. OF ELECTRONS PER CELL 42 EXCHANGE PSEUDO OVP (F(G)) (T4) 10**-20 CORE ELECTRONS PER CELL 10 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-20 N. OF SYMMETRY OPERATORS 24 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL HARTREE-FOCK HAMILTONIAN INFORMATION **** TOLDEP **** SCF TOL ON DELTA P (DENSITY MATRIX) SET TO 8 ******************************************************************************* MAX NUMBER OF SCF CYCLES 50 CONVERGENCE ON DELTAP 10**- 8 WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**-12 DISK SPACE FOR EIGENVECTORS (FTN 10) 16900 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED DIMENSIONS P(G)= 16900 F(G)= 8515 P(G),F(G) (IRR) 972 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 216525 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.01 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 C 4 1.5470 2.9234 2 C 0 0 0 3 C 0 0 0 4 C 0 0 0 5 C 0 0 0 1 C 12 2.2147 4.1851 6 H 0 0 0 7 H 0 0 0 8 H 0 0 0 9 H 0 0 0 10 H 0 0 0 11 H 0 0 0 12 H 0 0 0 13 H 0 0 0 14 H 0 0 0 15 H 0 0 0 16 H 0 0 0 17 H 0 0 0 2 C 3 1.1066 2.0911 6 H 0 0 0 14 H 0 0 0 15 H 0 0 0 2 C 1 1.5470 2.9234 1 C 0 0 0 2 C 3 2.5262 4.7739 3 C 0 0 0 4 C 0 0 0 5 C 0 0 0 2 C 6 2.7977 5.2868 7 H 0 0 0 8 H 0 0 0 10 H 0 0 0 11 H 0 0 0 12 H 0 0 0 17 H 0 0 0 2 C 3 3.5091 6.6312 9 H 0 0 0 13 H 0 0 0 16 H 0 0 0 6 H 1 1.1066 2.0911 2 C 0 0 0 6 H 2 1.7760 3.3561 14 H 0 0 0 15 H 0 0 0 6 H 1 2.2147 4.1851 1 C 0 0 0 6 H 2 2.6136 4.9390 10 H 0 0 0 11 H 0 0 0 6 H 2 2.7977 5.2868 3 C 0 0 0 4 C 0 0 0 6 H 2 3.1599 5.9713 7 H 0 0 0 8 H 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 3 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.02 TCPU 0.02 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 100620 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR TELAPSE 0.20 TCPU 0.14 GAUSS70 FOR COULOMB GAUSS70 FOR EXCHANGE **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS 1 BUFFERS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC TELAPSE 11.79 TCPU 7.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD TELAPSE 11.81 TCPU 7.65 EEEEEEEEEE INT_CALC TERMINATION DATE 24 05 2004 TIME 18:25:06.3 ******************************************************************************* Neopentane CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 11.82 TCPU 7.66 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTIONS ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 6.0 9 -3.767686562E+01 3.769050028E+01 -1.999638247E+00 3.3E-06 1.0 1 -4.982329092E-01 5.098666671E-01 -1.977182745E+00 5.9E-17 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 11.84 TCPU 7.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 11.86 TCPU 7.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 11.86 TCPU 7.70 CYC 0 ETOT(AU) -1.977122438731E+02 DETOT -1.98E+02 DP 1.00E+00 PX 0.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.04 TCPU 7.71 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -3.7490682E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.04 TCPU 7.71 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0025564 6.5068260 6.5068260 6.5068260 6.5068260 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 0.8308450 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 12.05 TCPU 7.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 12.08 TCPU 7.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 12.08 TCPU 7.75 CYC 1 ETOT(AU) -1.962917942939E+02 DETOT 1.42E+00 DP 1.00E+00 PX 0.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.54 TCPU 7.75 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.1755134E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.55 TCPU 7.75 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0406535 6.3888966 6.3888966 6.3888966 6.3888966 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 0.8669800 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 12.57 TCPU 7.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 12.59 TCPU 7.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 12.60 TCPU 7.80 CYC 2 ETOT(AU) -1.963367620581E+02 DETOT -4.50E-02 DP 3.29E-03 PX 3.71E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.60 TCPU 7.80 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.3871890E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.60 TCPU 7.80 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0509294 6.3502316 6.3502316 6.3502316 6.3502316 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 0.8790120 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 12.61 TCPU 7.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 12.64 TCPU 7.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 12.64 TCPU 7.84 CYC 3 ETOT(AU) -1.963456665358E+02 DETOT -8.90E-03 DP 1.40E-03 PX 1.39E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.64 TCPU 7.85 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.4579905E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.65 TCPU 7.85 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0596498 6.3285338 6.3285338 6.3285338 6.3285338 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 0.8855179 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 12.70 TCPU 7.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 12.72 TCPU 7.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 12.73 TCPU 7.89 CYC 4 ETOT(AU) -1.963476816212E+02 DETOT -2.02E-03 DP 7.29E-04 PX 7.60E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.73 TCPU 7.89 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.4853255E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.73 TCPU 7.90 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0660350 6.3166172 6.3166172 6.3166172 6.3166172 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 0.8889580 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 12.74 TCPU 7.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 12.77 TCPU 7.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 12.77 TCPU 7.94 CYC 5 ETOT(AU) -1.963481494312E+02 DETOT -4.68E-04 DP 3.89E-04 PX 4.08E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.78 TCPU 7.94 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.4967245E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.78 TCPU 7.94 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0699792 6.3101538 6.3101538 6.3101538 6.3101538 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 0.8907838 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 12.79 TCPU 7.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 12.82 TCPU 7.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 12.82 TCPU 7.98 CYC 6 ETOT(AU) -1.963482606912E+02 DETOT -1.11E-04 DP 2.06E-04 PX 2.30E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.82 TCPU 7.98 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5019649E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.83 TCPU 7.99 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0722875 6.3066985 6.3066985 6.3066985 6.3066985 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 0.8917432 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 12.84 TCPU 8.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.02 TCPU 8.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.03 TCPU 8.03 CYC 7 ETOT(AU) -1.963482876490E+02 DETOT -2.70E-05 DP 1.09E-04 PX 1.26E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.03 TCPU 8.03 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5045256E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.03 TCPU 8.03 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0735696 6.3048736 6.3048736 6.3048736 6.3048736 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 0.8922447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.04 TCPU 8.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.07 TCPU 8.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.07 TCPU 8.07 CYC 8 ETOT(AU) -1.963482942800E+02 DETOT -6.63E-06 DP 5.76E-05 PX 6.78E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.07 TCPU 8.08 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5058298E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.08 TCPU 8.08 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0742670 6.3039153 6.3039153 6.3039153 6.3039153 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 0.8925060 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.09 TCPU 8.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.11 TCPU 8.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.12 TCPU 8.12 CYC 9 ETOT(AU) -1.963482959332E+02 DETOT -1.65E-06 DP 3.02E-05 PX 3.60E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.12 TCPU 8.12 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5065092E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.12 TCPU 8.12 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0746417 6.3034152 6.3034152 6.3034152 6.3034152 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 0.8926415 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.13 TCPU 8.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.32 TCPU 8.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.32 TCPU 8.16 CYC 10 ETOT(AU) -1.963482963506E+02 DETOT -4.17E-07 DP 1.58E-05 PX 1.90E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.33 TCPU 8.17 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5068672E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.33 TCPU 8.17 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0748385 6.3031551 6.3031551 6.3031551 6.3031551 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 0.8927117 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.34 TCPU 8.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.36 TCPU 8.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.37 TCPU 8.21 CYC 11 ETOT(AU) -1.963482964571E+02 DETOT -1.07E-07 DP 8.22E-06 PX 1.00E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.37 TCPU 8.21 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5070565E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.37 TCPU 8.22 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0749414 6.3030205 6.3030205 6.3030205 6.3030205 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 0.8927481 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.38 TCPU 8.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.41 TCPU 8.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.41 TCPU 8.26 CYC 12 ETOT(AU) -1.963482964847E+02 DETOT -2.75E-08 DP 4.27E-06 PX 5.25E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.42 TCPU 8.26 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5071570E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.42 TCPU 8.26 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0749944 6.3029510 6.3029510 6.3029510 6.3029510 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 0.8927668 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.43 TCPU 8.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.46 TCPU 8.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.46 TCPU 8.30 CYC 13 ETOT(AU) -1.963482964919E+02 DETOT -7.19E-09 DP 2.22E-06 PX 2.75E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.46 TCPU 8.30 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072103E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.47 TCPU 8.31 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750215 6.3029151 6.3029151 6.3029151 6.3029151 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 0.8927765 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.48 TCPU 8.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.51 TCPU 8.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.51 TCPU 8.35 CYC 14 ETOT(AU) -1.963482964938E+02 DETOT -1.90E-09 DP 1.15E-06 PX 1.44E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.51 TCPU 8.36 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072387E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.52 TCPU 8.36 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750353 6.3028967 6.3028967 6.3028967 6.3028967 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 0.8927815 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.53 TCPU 8.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.55 TCPU 8.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.56 TCPU 8.40 CYC 15 ETOT(AU) -1.963482964943E+02 DETOT -5.09E-10 DP 5.94E-07 PX 7.52E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.56 TCPU 8.40 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072537E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.56 TCPU 8.41 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750423 6.3028872 6.3028872 6.3028872 6.3028872 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 0.8927841 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.57 TCPU 8.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.60 TCPU 8.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.60 TCPU 8.45 CYC 16 ETOT(AU) -1.963482964944E+02 DETOT -1.38E-10 DP 3.08E-07 PX 3.96E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.61 TCPU 8.45 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072617E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.61 TCPU 8.45 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750458 6.3028823 6.3028823 6.3028823 6.3028823 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 0.8927854 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.68 TCPU 8.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.71 TCPU 8.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.71 TCPU 8.49 CYC 17 ETOT(AU) -1.963482964944E+02 DETOT -3.76E-11 DP 1.58E-07 PX 2.00E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.71 TCPU 8.50 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072660E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.72 TCPU 8.50 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750475 6.3028798 6.3028798 6.3028798 6.3028798 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 0.8927861 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.73 TCPU 8.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.75 TCPU 8.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.76 TCPU 8.54 CYC 18 ETOT(AU) -1.963482964945E+02 DETOT -1.05E-11 DP 8.20E-08 PX 1.06E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.76 TCPU 8.54 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072683E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.76 TCPU 8.54 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750484 6.3028786 6.3028786 6.3028786 6.3028786 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 0.8927864 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.77 TCPU 8.56 TTTTTTTTTTTTFORTRAN STOP TTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.80 TCPU 8.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.80 TCPU 8.59 CYC 19 ETOT(AU) -1.963482964945E+02 DETOT -3.30E-12 DP 4.26E-08 PX 5.45E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.81 TCPU 8.59 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072695E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.81 TCPU 8.59 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750489 6.3028779 6.3028779 6.3028779 6.3028779 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 0.8927866 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.82 TCPU 8.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.92 TCPU 8.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.92 TCPU 8.64 CYC 20 ETOT(AU) -1.963482964945E+02 DETOT -5.68E-14 DP 2.41E-08 PX 3.57E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13.92 TCPU 8.65 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.5072701E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13.93 TCPU 8.65 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 6.0750489 6.3028776 6.3028776 6.3028776 6.3028776 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 0.8927867 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 13.94 TCPU 8.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 13.96 TCPU 8.69 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE : L = 0 0.0000000000000E+00 ::: EXT EL-POLE : L = 1 0.0000000000000E+00 ::: EXT EL-POLE : L = 2 0.0000000000000E+00 ::: EXT EL-POLE : L = 3 0.0000000000000E+00 ::: EXT EL-POLE : L = 4 0.0000000000000E+00 ::: EXT EL-SPHEROPOLE 0.0000000000000E+00 ::: BIELET ZONE E-E 2.5976961447481E+02 ::: TOTAL E-E 2.5976961447481E+02 ::: TOTAL E-N + N-E -8.4837469393201E+02 ::: TOTAL N-N 1.9629460389085E+02 ::: KINETIC ENERGY 1.9596217907189E+02 ::: TOTAL ENERGY -1.9634829649446E+02 ::: VIRIAL COEFFICIENT 9.9901578610153E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 13.97 TCPU 8.69 CYC 21 ETOT(AU) -1.963482964945E+02 DETOT 2.27E-13 DP 2.41E-08 PX 3.57E-07 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -1.9634829649446E+02 CYCLES 21 TOTAL ENERGY(HF)(AU)( 21) -1.9634829649446E+02 DE 2.3E-13 DP 2.4E-08 PX 3.6E-07 EIGENVECTORS IN FORTRAN UNIT 10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 13.99 TCPU 8.71 EEEEEEEEEE TERMINATION DATE 24 05 2004 TIME 18:25:08.5 Mon May 24 18:25:08 CEST 2004 -rw-r----- 1 mimmo mimmo 3417752 May 24 18:24 /data/tmp3610/fort.1 -rw-r----- 1 mimmo mimmo 6872 May 24 18:25 /data/tmp3610/fort.10 -rw-r----- 1 mimmo mimmo 7784 May 24 18:25 /data/tmp3610/fort.11 -rw-r----- 1 mimmo mimmo 18496 May 24 18:25 /data/tmp3610/fort.19 lrwxrwxrwx 1 mimmo mimmo 64 May 24 18:24 /data/tmp3610/FORT.33 -> /home/mimmo/cry03/catti_old/test/old210504/periodic/tmp/neop.xyz -rw-r----- 1 mimmo mimmo 7560428 May 24 18:25 /data/tmp3610/fort.44 -rw-r----- 1 mimmo mimmo 3362708 May 24 18:25 /data/tmp3610/fort.55 lrwxrwxrwx 1 mimmo mimmo 65 May 24 18:24 /data/tmp3610/fort.65 -> /home/mimmo/cry03/catti_old/test/old210504/periodic/tmp/neop.out2 -rw-r----- 1 mimmo mimmo 6872 May 24 18:25 /data/tmp3610/fort.8 -rw-r----- 1 mimmo mimmo 49764 May 24 18:25 /data/tmp3610/fort.9 -rw-r----- 1 mimmo mimmo 2199 May 24 18:24 /data/tmp3610/fort.92 -rw-r----- 1 mimmo mimmo 22400 May 24 18:25 /data/tmp3610/fort.95 -rw-r----- 1 mimmo mimmo 126906 May 24 18:25 /data/tmp3610/fort.98 lrwxrwxrwx 1 mimmo mimmo 64 May 24 18:24 /data/tmp3610/LOG -> /home/mimmo/cry03/catti_old/test/old210504/periodic/tmp/neop.log