******************************************************************************* * * * CRYSTAL03 * * Release : 1.0 * * * * * * 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 25 02 2007 TIME 16:43:35.5 MOLECULAR CALCULATION POINT GROUP N. 1 : 1 OR C1 CORRESPONDING SPACE GROUP : P 1 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2 INPUT COORDINATES ATOM AT. N. COORDINATES 1 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 1 0.000000000000E+00 0.000000000000E+00 8.419930692000E-01 COORDINATES OF THE EQUIVALENT ATOMS (ANGSTROMS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 1 H 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 2 1 1 H 0.00000000000E+00 -3.15675983481E-33 8.41993069200E-01 NUMBER OF SYMMETRY OPERATORS : 1 ******************************************************************************* * GEOMETRY MANIPULATION - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* **** 1 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 GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 0 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 2 ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 T 1 H 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 1 H 0.000000000000E+00 -3.156759834814E-33 8.419930692000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT INTRACELL NUCLEAR REPULSION (A.U.) 6.2848166767309E-01 BASIS SET INPUT - INSERT KEYWORD 'PRINT' TO PRINT BS INFORMATION ******************************************************************************* N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -6 NUMBER OF SHELLS 2 COULOMB PENETRATION TOL (T2) 10** -6 NUMBER OF AO 2 EXCHANGE OVERLAP TOL (T3) 10** -6 N. OF ELECTRONS PER CELL 2 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -6 CORE ELECTRONS PER CELL 0 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-12 N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL HARTREE-FOCK HAMILTONIAN INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 7 ******************************************************************************* MAX NUMBER OF SCF CYCLES 50 CONVERGENCE ON DELTAP 10**-11 WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 7 DISK SPACE FOR EIGENVECTORS (FTN 10) 4 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED DIMENSIONS P(G)= 4 F(G)= 3 P(G),F(G) (IRR) 3 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.00 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 H 1 0.8420 1.5911 2 H 0 0 0 2 H 1 0.8420 1.5911 1 H 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 3 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.01 TCPU 0.00 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR TELAPSE 0.01 TCPU 0.01 GAUSS70 FOR COULOMB GAUSS70 FOR EXCHANGE **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS 1 BUFFERS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD TELAPSE 0.01 TCPU 0.01 EEEEEEEEEE INT_CALC TERMINATION DATE 25 02 2007 TIME 16:43:35.5 ******************************************************************************* CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.01 TCPU 0.01 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTIONS ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 1.0 1 -4.986545261E-01 5.099614011E-01 -1.977827979E+00 0.0E+00 NUCLEAR CHARGE 1.0 SYMMETRY SPECIES S NUMBER OF PRIMITIVE GTOS 4 NUMBER OF CONTRACTED GTOS 1 NUMBER OF CLOSED SHELLS 0 OPEN SHELL OCCUPATION 1 FINAL RESULTS OBTAINED AT ITERATION NO. 1 TOTAL ENERGY POTENTIAL ENERGY KINETIC ENERGY VIRIAL THEOREM -4.9865452609E-01 -1.0086159272E+00 5.0996140115E-01 -1.9778279787E+00 ORBITAL ENERGIES AND EIGENVECTORS OF SYMMETRY S -0.18151 ------------ 1.00000 OVERLAP MATRIX 1.00000 POTENTIAL MATRIX 1.00861593 TOTAL DENSITY MATRIX 1.00000 OPEN SHELL DENSITY MATRIX 1.00000 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 1.0000000 1.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 0 ETOT(AU) -8.343380847415E-01 DETOT -8.34E-01 DP 1.00E+00 PX 2.19-314 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -5.2309E-01 2.8122E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 1 0.5435 -1.275 2 0.5435 1.275 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -5.231E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 1.0000000 1.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 1 ETOT(AU) -1.099719939682E+00 DETOT -2.65E-01 DP 1.00E+00 PX 2.19-314 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -5.6468E-01 3.2217E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 1 0.5435 -1.275 2 0.5435 1.275 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -5.647E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 1.0000000 1.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 2 ETOT(AU) -1.099719939682E+00 DETOT 0.00E+00 DP 0.00E+00 PX 0.00E+00 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -5.7716E-01 3.3446E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 1 0.5435 -1.275 2 0.5435 1.275 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -5.772E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 1.0000000 1.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 +++ 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 5.6319359387299E-01 ::: TOTAL E-E 5.6319359387299E-01 ::: TOTAL E-N + N-E -3.1111379127909E+00 ::: TOTAL N-N 6.2848166767309E-01 ::: KINETIC ENERGY 8.1974271156269E-01 ::: TOTAL ENERGY -1.0997199396821E+00 ::: VIRIAL COEFFICIENT 8.5413770466549E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 3 ETOT(AU) -1.099719939682E+00 DETOT 4.44E-16 DP 0.00E+00 PX 0.00E+00 === SCF ENDED -CONVERGENCE ON ENERGY E(AU) -1.0997199396821E+00 CYCLES 3 TOTAL ENERGY(HF)(AU)( 3) -1.0997199396821E+00 DE 4.4E-16 DP 0.0E+00 PX 0.0E+00 FINAL EIGENVALUES (A.U.) (LABELS REFER TO SYMMETRY CLASSIFICATION) 1 ( 0 0 0) -5.7716E-01( 1) 3.3446E-01( 1) FINAL EIGENVECTORS 1 ( 0 0 0) 1 2 1 0.5435 -1.275 2 0.5435 1.275 EIGENVECTORS IN FORTRAN UNIT 10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 0.02 TCPU 0.01 EEEEEEEEEE TERMINATION DATE 25 02 2007 TIME 16:43:35.5