48 PROCESSORS WORKING Default number of threads is: 1 ******************************************************************************* * * * CRYSTAL23 * * public : 1.0.1 - October 2022 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11), B.G. SEARLE(2), J.K. DESMARAIS(1) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18), L.E. DAGA(1), L. DONA'(1), A. COSSARD(1) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) SCIENTIFIC COMPUTING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) SCIENTIFIC COMPUTING DEPARTMENT - STFC RAL (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) UNIVERSITY OF VERMONT - BURLINGTON (USA) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 08 05 2025 TIME 16:02:36.2 TPPVO disorder1 geomtest CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : TETRAGONAL CRYSTAL CLASS (GROTH - 1921) : TETRAGONAL DIPYRAMIDAL SPACE GROUP (CENTROSYMMETRIC) : P 4/N LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 13.34500 13.34500 9.74500 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 21 INPUT COORDINATES ATOM AT. N. COORDINATES 1 23 0.000000000000E+00 5.000000000000E-01 3.048000000000E-01 2 1 3.303930000000E-03 8.943660000000E-01 2.500000000000E-01 3 1 2.125700000000E-02 2.992110000000E-01 5.323640000000E-01 4 1 2.125700000000E-02 2.992110000000E-01 9.676360000000E-01 5 1 6.516300000000E-02 6.599220000000E-01 7.500000000000E-01 6 1 1.536540000000E-01 8.129480000000E-01 7.500000000000E-01 7 1 1.712970000000E-01 1.956140000000E-01 9.670750000000E-01 8 1 1.712970000000E-01 1.956140000000E-01 5.329250000000E-01 9 6 6.200000000000E-03 3.005000000000E-01 7.500000000000E-01 10 6 2.750000000000E-02 1.812000000000E-01 2.500000000000E-01 11 6 2.780000000000E-02 7.283000000000E-01 2.500000000000E-01 12 6 5.290000000000E-02 2.746000000000E-01 6.297000000000E-01 13 6 5.290000000000E-02 2.746000000000E-01 8.703000000000E-01 14 6 1.242000000000E-01 2.057000000000E-01 2.500000000000E-01 15 6 1.308000000000E-01 3.145000000000E-01 2.500000000000E-01 16 6 1.321000000000E-01 7.201000000000E-01 2.500000000000E-01 17 6 1.382000000000E-01 2.186000000000E-01 8.699000000000E-01 18 6 1.382000000000E-01 2.186000000000E-01 6.301000000000E-01 19 6 1.829000000000E-01 1.908000000000E-01 7.500000000000E-01 20 7 3.650000000000E-02 3.539000000000E-01 2.500000000000E-01 21 8 0.000000000000E+00 5.000000000000E-01 4.715000000000E-01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 13.34500 13.34500 9.74500 90.00000 90.00000 90.00000 1735.477549 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 23 V 0.00000000000E+00 -5.00000000000E-01 3.04800000000E-01 2 1 2 23 V -5.00000000000E-01 0.00000000000E+00 3.04800000000E-01 3 1 3 23 V 0.00000000000E+00 0.00000000000E+00 3.04800000000E-01 4 1 4 23 V -5.00000000000E-01 -5.00000000000E-01 3.04800000000E-01 5 1 5 23 V 0.00000000000E+00 5.00000000000E-01 -3.04800000000E-01 6 1 6 23 V -5.00000000000E-01 0.00000000000E+00 -3.04800000000E-01 7 1 7 23 V 0.00000000000E+00 0.00000000000E+00 -3.04800000000E-01 8 1 8 23 V 5.00000000000E-01 -5.00000000000E-01 -3.04800000000E-01 9 2 1 1 H 3.30393000000E-03 -1.05634000000E-01 2.50000000000E-01 10 2 2 1 H 4.96696070000E-01 -3.94366000000E-01 2.50000000000E-01 11 2 3 1 H -3.94366000000E-01 3.30393000000E-03 2.50000000000E-01 12 2 4 1 H -1.05634000000E-01 4.96696070000E-01 2.50000000000E-01 13 2 5 1 H -3.30393000000E-03 1.05634000000E-01 -2.50000000000E-01 14 2 6 1 H -4.96696070000E-01 3.94366000000E-01 -2.50000000000E-01 15 2 7 1 H 3.94366000000E-01 -3.30393000000E-03 -2.50000000000E-01 16 2 8 1 H 1.05634000000E-01 -4.96696070000E-01 -2.50000000000E-01 17 3 1 1 H 2.12570000000E-02 2.99211000000E-01 -4.67636000000E-01 18 3 2 1 H 4.78743000000E-01 2.00789000000E-01 -4.67636000000E-01 19 3 3 1 H 2.00789000000E-01 2.12570000000E-02 -4.67636000000E-01 20 3 4 1 H 2.99211000000E-01 4.78743000000E-01 -4.67636000000E-01 21 3 5 1 H -2.12570000000E-02 -2.99211000000E-01 4.67636000000E-01 22 3 6 1 H -4.78743000000E-01 -2.00789000000E-01 4.67636000000E-01 23 3 7 1 H -2.00789000000E-01 -2.12570000000E-02 4.67636000000E-01 24 3 8 1 H -2.99211000000E-01 -4.78743000000E-01 4.67636000000E-01 25 4 1 1 H 2.12570000000E-02 2.99211000000E-01 -3.23640000000E-02 26 4 2 1 H 4.78743000000E-01 2.00789000000E-01 -3.23640000000E-02 27 4 3 1 H 2.00789000000E-01 2.12570000000E-02 -3.23640000000E-02 28 4 4 1 H 2.99211000000E-01 4.78743000000E-01 -3.23640000000E-02 29 4 5 1 H -2.12570000000E-02 -2.99211000000E-01 3.23640000000E-02 30 4 6 1 H -4.78743000000E-01 -2.00789000000E-01 3.23640000000E-02 31 4 7 1 H -2.00789000000E-01 -2.12570000000E-02 3.23640000000E-02 32 4 8 1 H -2.99211000000E-01 -4.78743000000E-01 3.23640000000E-02 33 5 1 1 H 6.51630000000E-02 -3.40078000000E-01 -2.50000000000E-01 34 5 2 1 H 4.34837000000E-01 -1.59922000000E-01 -2.50000000000E-01 35 5 3 1 H -1.59922000000E-01 6.51630000000E-02 -2.50000000000E-01 36 5 4 1 H -3.40078000000E-01 4.34837000000E-01 -2.50000000000E-01 37 5 5 1 H -6.51630000000E-02 3.40078000000E-01 2.50000000000E-01 38 5 6 1 H -4.34837000000E-01 1.59922000000E-01 2.50000000000E-01 39 5 7 1 H 1.59922000000E-01 -6.51630000000E-02 2.50000000000E-01 40 5 8 1 H 3.40078000000E-01 -4.34837000000E-01 2.50000000000E-01 41 6 1 1 H 1.53654000000E-01 -1.87052000000E-01 -2.50000000000E-01 42 6 2 1 H 3.46346000000E-01 -3.12948000000E-01 -2.50000000000E-01 43 6 3 1 H -3.12948000000E-01 1.53654000000E-01 -2.50000000000E-01 44 6 4 1 H -1.87052000000E-01 3.46346000000E-01 -2.50000000000E-01 45 6 5 1 H -1.53654000000E-01 1.87052000000E-01 2.50000000000E-01 46 6 6 1 H -3.46346000000E-01 3.12948000000E-01 2.50000000000E-01 47 6 7 1 H 3.12948000000E-01 -1.53654000000E-01 2.50000000000E-01 48 6 8 1 H 1.87052000000E-01 -3.46346000000E-01 2.50000000000E-01 49 7 1 1 H 1.71297000000E-01 1.95614000000E-01 -3.29250000000E-02 50 7 2 1 H 3.28703000000E-01 3.04386000000E-01 -3.29250000000E-02 51 7 3 1 H 3.04386000000E-01 1.71297000000E-01 -3.29250000000E-02 52 7 4 1 H 1.95614000000E-01 3.28703000000E-01 -3.29250000000E-02 53 7 5 1 H -1.71297000000E-01 -1.95614000000E-01 3.29250000000E-02 54 7 6 1 H -3.28703000000E-01 -3.04386000000E-01 3.29250000000E-02 55 7 7 1 H -3.04386000000E-01 -1.71297000000E-01 3.29250000000E-02 56 7 8 1 H -1.95614000000E-01 -3.28703000000E-01 3.29250000000E-02 57 8 1 1 H 1.71297000000E-01 1.95614000000E-01 -4.67075000000E-01 58 8 2 1 H 3.28703000000E-01 3.04386000000E-01 -4.67075000000E-01 59 8 3 1 H 3.04386000000E-01 1.71297000000E-01 -4.67075000000E-01 60 8 4 1 H 1.95614000000E-01 3.28703000000E-01 -4.67075000000E-01 61 8 5 1 H -1.71297000000E-01 -1.95614000000E-01 4.67075000000E-01 62 8 6 1 H -3.28703000000E-01 -3.04386000000E-01 4.67075000000E-01 63 8 7 1 H -3.04386000000E-01 -1.71297000000E-01 4.67075000000E-01 64 8 8 1 H -1.95614000000E-01 -3.28703000000E-01 4.67075000000E-01 65 9 1 6 C 6.20000000000E-03 3.00500000000E-01 -2.50000000000E-01 66 9 2 6 C 4.93800000000E-01 1.99500000000E-01 -2.50000000000E-01 67 9 3 6 C 1.99500000000E-01 6.20000000000E-03 -2.50000000000E-01 68 9 4 6 C 3.00500000000E-01 4.93800000000E-01 -2.50000000000E-01 69 9 5 6 C -6.20000000000E-03 -3.00500000000E-01 2.50000000000E-01 70 9 6 6 C -4.93800000000E-01 -1.99500000000E-01 2.50000000000E-01 71 9 7 6 C -1.99500000000E-01 -6.20000000000E-03 2.50000000000E-01 72 9 8 6 C -3.00500000000E-01 -4.93800000000E-01 2.50000000000E-01 73 10 1 6 C 2.75000000000E-02 1.81200000000E-01 2.50000000000E-01 74 10 2 6 C 4.72500000000E-01 3.18800000000E-01 2.50000000000E-01 75 10 3 6 C 3.18800000000E-01 2.75000000000E-02 2.50000000000E-01 76 10 4 6 C 1.81200000000E-01 4.72500000000E-01 2.50000000000E-01 77 10 5 6 C -2.75000000000E-02 -1.81200000000E-01 -2.50000000000E-01 78 10 6 6 C -4.72500000000E-01 -3.18800000000E-01 -2.50000000000E-01 79 10 7 6 C -3.18800000000E-01 -2.75000000000E-02 -2.50000000000E-01 80 10 8 6 C -1.81200000000E-01 -4.72500000000E-01 -2.50000000000E-01 81 11 1 6 C 2.78000000000E-02 -2.71700000000E-01 2.50000000000E-01 82 11 2 6 C 4.72200000000E-01 -2.28300000000E-01 2.50000000000E-01 83 11 3 6 C -2.28300000000E-01 2.78000000000E-02 2.50000000000E-01 84 11 4 6 C -2.71700000000E-01 4.72200000000E-01 2.50000000000E-01 85 11 5 6 C -2.78000000000E-02 2.71700000000E-01 -2.50000000000E-01 86 11 6 6 C -4.72200000000E-01 2.28300000000E-01 -2.50000000000E-01 87 11 7 6 C 2.28300000000E-01 -2.78000000000E-02 -2.50000000000E-01 88 11 8 6 C 2.71700000000E-01 -4.72200000000E-01 -2.50000000000E-01 89 12 1 6 C 5.29000000000E-02 2.74600000000E-01 -3.70300000000E-01 90 12 2 6 C 4.47100000000E-01 2.25400000000E-01 -3.70300000000E-01 91 12 3 6 C 2.25400000000E-01 5.29000000000E-02 -3.70300000000E-01 92 12 4 6 C 2.74600000000E-01 4.47100000000E-01 -3.70300000000E-01 93 12 5 6 C -5.29000000000E-02 -2.74600000000E-01 3.70300000000E-01 94 12 6 6 C -4.47100000000E-01 -2.25400000000E-01 3.70300000000E-01 95 12 7 6 C -2.25400000000E-01 -5.29000000000E-02 3.70300000000E-01 96 12 8 6 C -2.74600000000E-01 -4.47100000000E-01 3.70300000000E-01 97 13 1 6 C 5.29000000000E-02 2.74600000000E-01 -1.29700000000E-01 98 13 2 6 C 4.47100000000E-01 2.25400000000E-01 -1.29700000000E-01 99 13 3 6 C 2.25400000000E-01 5.29000000000E-02 -1.29700000000E-01 100 13 4 6 C 2.74600000000E-01 4.47100000000E-01 -1.29700000000E-01 101 13 5 6 C -5.29000000000E-02 -2.74600000000E-01 1.29700000000E-01 102 13 6 6 C -4.47100000000E-01 -2.25400000000E-01 1.29700000000E-01 103 13 7 6 C -2.25400000000E-01 -5.29000000000E-02 1.29700000000E-01 104 13 8 6 C -2.74600000000E-01 -4.47100000000E-01 1.29700000000E-01 105 14 1 6 C 1.24200000000E-01 2.05700000000E-01 2.50000000000E-01 106 14 2 6 C 3.75800000000E-01 2.94300000000E-01 2.50000000000E-01 107 14 3 6 C 2.94300000000E-01 1.24200000000E-01 2.50000000000E-01 108 14 4 6 C 2.05700000000E-01 3.75800000000E-01 2.50000000000E-01 109 14 5 6 C -1.24200000000E-01 -2.05700000000E-01 -2.50000000000E-01 110 14 6 6 C -3.75800000000E-01 -2.94300000000E-01 -2.50000000000E-01 111 14 7 6 C -2.94300000000E-01 -1.24200000000E-01 -2.50000000000E-01 112 14 8 6 C -2.05700000000E-01 -3.75800000000E-01 -2.50000000000E-01 113 15 1 6 C 1.30800000000E-01 3.14500000000E-01 2.50000000000E-01 114 15 2 6 C 3.69200000000E-01 1.85500000000E-01 2.50000000000E-01 115 15 3 6 C 1.85500000000E-01 1.30800000000E-01 2.50000000000E-01 116 15 4 6 C 3.14500000000E-01 3.69200000000E-01 2.50000000000E-01 117 15 5 6 C -1.30800000000E-01 -3.14500000000E-01 -2.50000000000E-01 118 15 6 6 C -3.69200000000E-01 -1.85500000000E-01 -2.50000000000E-01 119 15 7 6 C -1.85500000000E-01 -1.30800000000E-01 -2.50000000000E-01 120 15 8 6 C -3.14500000000E-01 -3.69200000000E-01 -2.50000000000E-01 121 16 1 6 C 1.32100000000E-01 -2.79900000000E-01 2.50000000000E-01 122 16 2 6 C 3.67900000000E-01 -2.20100000000E-01 2.50000000000E-01 123 16 3 6 C -2.20100000000E-01 1.32100000000E-01 2.50000000000E-01 124 16 4 6 C -2.79900000000E-01 3.67900000000E-01 2.50000000000E-01 125 16 5 6 C -1.32100000000E-01 2.79900000000E-01 -2.50000000000E-01 126 16 6 6 C -3.67900000000E-01 2.20100000000E-01 -2.50000000000E-01 127 16 7 6 C 2.20100000000E-01 -1.32100000000E-01 -2.50000000000E-01 128 16 8 6 C 2.79900000000E-01 -3.67900000000E-01 -2.50000000000E-01 129 17 1 6 C 1.38200000000E-01 2.18600000000E-01 -1.30100000000E-01 130 17 2 6 C 3.61800000000E-01 2.81400000000E-01 -1.30100000000E-01 131 17 3 6 C 2.81400000000E-01 1.38200000000E-01 -1.30100000000E-01 132 17 4 6 C 2.18600000000E-01 3.61800000000E-01 -1.30100000000E-01 133 17 5 6 C -1.38200000000E-01 -2.18600000000E-01 1.30100000000E-01 134 17 6 6 C -3.61800000000E-01 -2.81400000000E-01 1.30100000000E-01 135 17 7 6 C -2.81400000000E-01 -1.38200000000E-01 1.30100000000E-01 136 17 8 6 C -2.18600000000E-01 -3.61800000000E-01 1.30100000000E-01 137 18 1 6 C 1.38200000000E-01 2.18600000000E-01 -3.69900000000E-01 138 18 2 6 C 3.61800000000E-01 2.81400000000E-01 -3.69900000000E-01 139 18 3 6 C 2.81400000000E-01 1.38200000000E-01 -3.69900000000E-01 140 18 4 6 C 2.18600000000E-01 3.61800000000E-01 -3.69900000000E-01 141 18 5 6 C -1.38200000000E-01 -2.18600000000E-01 3.69900000000E-01 142 18 6 6 C -3.61800000000E-01 -2.81400000000E-01 3.69900000000E-01 143 18 7 6 C -2.81400000000E-01 -1.38200000000E-01 3.69900000000E-01 144 18 8 6 C -2.18600000000E-01 -3.61800000000E-01 3.69900000000E-01 145 19 1 6 C 1.82900000000E-01 1.90800000000E-01 -2.50000000000E-01 146 19 2 6 C 3.17100000000E-01 3.09200000000E-01 -2.50000000000E-01 147 19 3 6 C 3.09200000000E-01 1.82900000000E-01 -2.50000000000E-01 148 19 4 6 C 1.90800000000E-01 3.17100000000E-01 -2.50000000000E-01 149 19 5 6 C -1.82900000000E-01 -1.90800000000E-01 2.50000000000E-01 150 19 6 6 C -3.17100000000E-01 -3.09200000000E-01 2.50000000000E-01 151 19 7 6 C -3.09200000000E-01 -1.82900000000E-01 2.50000000000E-01 152 19 8 6 C -1.90800000000E-01 -3.17100000000E-01 2.50000000000E-01 153 20 1 7 N 3.65000000000E-02 3.53900000000E-01 2.50000000000E-01 154 20 2 7 N 4.63500000000E-01 1.46100000000E-01 2.50000000000E-01 155 20 3 7 N 1.46100000000E-01 3.65000000000E-02 2.50000000000E-01 156 20 4 7 N 3.53900000000E-01 4.63500000000E-01 2.50000000000E-01 157 20 5 7 N -3.65000000000E-02 -3.53900000000E-01 -2.50000000000E-01 158 20 6 7 N -4.63500000000E-01 -1.46100000000E-01 -2.50000000000E-01 159 20 7 7 N -1.46100000000E-01 -3.65000000000E-02 -2.50000000000E-01 160 20 8 7 N -3.53900000000E-01 -4.63500000000E-01 -2.50000000000E-01 161 21 1 8 O 0.00000000000E+00 -5.00000000000E-01 4.71500000000E-01 162 21 2 8 O -5.00000000000E-01 0.00000000000E+00 4.71500000000E-01 163 21 3 8 O 0.00000000000E+00 0.00000000000E+00 4.71500000000E-01 164 21 4 8 O -5.00000000000E-01 -5.00000000000E-01 4.71500000000E-01 165 21 5 8 O 0.00000000000E+00 5.00000000000E-01 -4.71500000000E-01 166 21 6 8 O -5.00000000000E-01 0.00000000000E+00 -4.71500000000E-01 167 21 7 8 O 0.00000000000E+00 0.00000000000E+00 -4.71500000000E-01 168 21 8 8 O 5.00000000000E-01 -5.00000000000E-01 -4.71500000000E-01 NUMBER OF SYMMETRY OPERATORS : 8 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP INFORMATION **** NEW DEFAULT **** FINALRUN 4 FOR GEOMETRY OPTIMIZATIONS INFORMATION **** NEW DEFAULT **** OPTGEOM OPTIMIZES BOTH ATOMIC COORDINATES AND CELL PARAMETERS INFORMATION **** NEW DEFAULT **** TOL. ON ATOMIC DISP TO REDEFINE REF. GEOMETRY: 0.8 Angs INFORMATION **** NEW DEFAULT **** N POINTS TO REDEFINE REF. GEOMETRY: N OF OPT DEGS OF FREEDOM INFORMATION **** NEW DEFAULT **** TOL. ON ENERGY TO REDEFINE REF. GEOMETRY: 10**-3*(5*N. ATOMS) INFORMATION **** ATOMONLY **** ONLY ATOMIC COORDINATES ARE OPTIMIZED INFORMATION **** TOLDEG **** MODIFY CONVERGENCE CRITERIUM FOR RMS GRADIENT 3.000000E-04 INFORMATION **** TOLDEX **** CONVERGENCE CRITERIUM FOR RMS DISPLACEMENT MODIFIED 1.200000E-04 INFORMATION **** MAXTRADIUS **** MAX ALLOWED TRUST RADIUS 2.500000E-01 INFORMATION **** TRUSTRADIUS **** INITIAL VALUE FOR TRUST RADIUS MODIFIED 5.000000E-01 IMPORTANT INFORMATION: THE COORDINATE SYSTEM ADOPTED IN THE OPTIMIZATION IS NOT IN GENERAL HOMOGENEOUS UNITS. FOR THIS REASON THE GRADIENT AND HESSIAN MATRIX IN TERMS OF THIS SYSTEM ARE GIVEN WITHOUT UNITS. FOR MORE DETAILS SEE THE MANUAL. ******************************************************************************* ATOMIC POSITIONS OPTIMIZATION CONTROL INITIAL TRUST RADIUS 0.50000 MAXIMUM TRUST RADIUS 0.25000 MAXIMUM GRADIENT COMPONENT 0.00005 MAXIMUM DISPLACEMENT COMPONENT 0.00018 R.M.S. OF GRADIENT COMPONENT 0.00003 R.M.S. OF DISPLACEMENT COMPONENTS 0.00012 THRESHOLD ON ENERGY CHANGE 0.100E-06 EXTRAPOLATING POLYNOMIAL ORDER 2 MAXIMUM ALLOWED NUMBER OF STEPS -1 SORTING OF ENERGY POINTS: NO ANALYTICAL GRADIENT HESSIAN UPDATING BFGS STEP SIZE NUMERICAL GRADIENT 0.00100 INITIAL HESSIAN MATRIX: SCHLEGEL MODEL 2 ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 13 13 18 NO.OF VECTORS CREATED 6999 STARS 527 RMAX 269.86742 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 1735.477549 - DENSITY 1.684 g/cm^3 A B C ALPHA BETA GAMMA 13.34500000 13.34500000 9.74500000 90.000000 90.000000 90.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 21 - ATOMS IN THE UNIT CELL: 168 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 23 V 0.000000000000E+00 -5.000000000000E-01 3.048000000000E-01 2 F 23 V -5.000000000000E-01 0.000000000000E+00 3.048000000000E-01 3 F 23 V -1.110223024625E-16 0.000000000000E+00 3.048000000000E-01 4 F 23 V -5.000000000000E-01 -5.000000000000E-01 3.048000000000E-01 5 F 23 V 0.000000000000E+00 -5.000000000000E-01 -3.048000000000E-01 6 F 23 V -5.000000000000E-01 0.000000000000E+00 -3.048000000000E-01 7 F 23 V 0.000000000000E+00 0.000000000000E+00 -3.048000000000E-01 8 F 23 V -5.000000000000E-01 -5.000000000000E-01 -3.048000000000E-01 9 T 1 H 3.303930000000E-03 -1.056340000000E-01 2.500000000000E-01 10 F 1 H 4.966960700000E-01 -3.943660000000E-01 2.500000000000E-01 11 F 1 H -3.943660000000E-01 3.303930000000E-03 2.500000000000E-01 12 F 1 H -1.056340000000E-01 4.966960700000E-01 2.500000000000E-01 13 F 1 H -3.303930000000E-03 1.056340000000E-01 -2.500000000000E-01 14 F 1 H -4.966960700000E-01 3.943660000000E-01 -2.500000000000E-01 15 F 1 H 3.943660000000E-01 -3.303930000000E-03 -2.500000000000E-01 16 F 1 H 1.056340000000E-01 -4.966960700000E-01 -2.500000000000E-01 17 T 1 H 2.125700000000E-02 2.992110000000E-01 -4.676360000000E-01 18 F 1 H 4.787430000000E-01 2.007890000000E-01 -4.676360000000E-01 19 F 1 H 2.007890000000E-01 2.125700000000E-02 -4.676360000000E-01 20 F 1 H 2.992110000000E-01 4.787430000000E-01 -4.676360000000E-01 21 F 1 H -2.125700000000E-02 -2.992110000000E-01 4.676360000000E-01 22 F 1 H -4.787430000000E-01 -2.007890000000E-01 4.676360000000E-01 23 F 1 H -2.007890000000E-01 -2.125700000000E-02 4.676360000000E-01 24 F 1 H -2.992110000000E-01 -4.787430000000E-01 4.676360000000E-01 25 T 1 H 2.125700000000E-02 2.992110000000E-01 -3.236400000000E-02 26 F 1 H 4.787430000000E-01 2.007890000000E-01 -3.236400000000E-02 27 F 1 H 2.007890000000E-01 2.125700000000E-02 -3.236400000000E-02 28 F 1 H 2.992110000000E-01 4.787430000000E-01 -3.236400000000E-02 29 F 1 H -2.125700000000E-02 -2.992110000000E-01 3.236400000000E-02 30 F 1 H -4.787430000000E-01 -2.007890000000E-01 3.236400000000E-02 31 F 1 H -2.007890000000E-01 -2.125700000000E-02 3.236400000000E-02 32 F 1 H -2.992110000000E-01 -4.787430000000E-01 3.236400000000E-02 33 T 1 H 6.516300000000E-02 -3.400780000000E-01 -2.500000000000E-01 34 F 1 H 4.348370000000E-01 -1.599220000000E-01 -2.500000000000E-01 35 F 1 H -1.599220000000E-01 6.516300000000E-02 -2.500000000000E-01 36 F 1 H -3.400780000000E-01 4.348370000000E-01 -2.500000000000E-01 37 F 1 H -6.516300000000E-02 3.400780000000E-01 2.500000000000E-01 38 F 1 H -4.348370000000E-01 1.599220000000E-01 2.500000000000E-01 39 F 1 H 1.599220000000E-01 -6.516300000000E-02 2.500000000000E-01 40 F 1 H 3.400780000000E-01 -4.348370000000E-01 2.500000000000E-01 41 T 1 H 1.536540000000E-01 -1.870520000000E-01 -2.500000000000E-01 42 F 1 H 3.463460000000E-01 -3.129480000000E-01 -2.500000000000E-01 43 F 1 H -3.129480000000E-01 1.536540000000E-01 -2.500000000000E-01 44 F 1 H -1.870520000000E-01 3.463460000000E-01 -2.500000000000E-01 45 F 1 H -1.536540000000E-01 1.870520000000E-01 2.500000000000E-01 46 F 1 H -3.463460000000E-01 3.129480000000E-01 2.500000000000E-01 47 F 1 H 3.129480000000E-01 -1.536540000000E-01 2.500000000000E-01 48 F 1 H 1.870520000000E-01 -3.463460000000E-01 2.500000000000E-01 49 T 1 H 1.712970000000E-01 1.956140000000E-01 -3.292500000000E-02 50 F 1 H 3.287030000000E-01 3.043860000000E-01 -3.292500000000E-02 51 F 1 H 3.043860000000E-01 1.712970000000E-01 -3.292500000000E-02 52 F 1 H 1.956140000000E-01 3.287030000000E-01 -3.292500000000E-02 53 F 1 H -1.712970000000E-01 -1.956140000000E-01 3.292500000000E-02 54 F 1 H -3.287030000000E-01 -3.043860000000E-01 3.292500000000E-02 55 F 1 H -3.043860000000E-01 -1.712970000000E-01 3.292500000000E-02 56 F 1 H -1.956140000000E-01 -3.287030000000E-01 3.292500000000E-02 57 T 1 H 1.712970000000E-01 1.956140000000E-01 -4.670750000000E-01 58 F 1 H 3.287030000000E-01 3.043860000000E-01 -4.670750000000E-01 59 F 1 H 3.043860000000E-01 1.712970000000E-01 -4.670750000000E-01 60 F 1 H 1.956140000000E-01 3.287030000000E-01 -4.670750000000E-01 61 F 1 H -1.712970000000E-01 -1.956140000000E-01 4.670750000000E-01 62 F 1 H -3.287030000000E-01 -3.043860000000E-01 4.670750000000E-01 63 F 1 H -3.043860000000E-01 -1.712970000000E-01 4.670750000000E-01 64 F 1 H -1.956140000000E-01 -3.287030000000E-01 4.670750000000E-01 65 T 6 C 6.200000000000E-03 3.005000000000E-01 -2.500000000000E-01 66 F 6 C 4.938000000000E-01 1.995000000000E-01 -2.500000000000E-01 67 F 6 C 1.995000000000E-01 6.200000000000E-03 -2.500000000000E-01 68 F 6 C 3.005000000000E-01 4.938000000000E-01 -2.500000000000E-01 69 F 6 C -6.200000000000E-03 -3.005000000000E-01 2.500000000000E-01 70 F 6 C -4.938000000000E-01 -1.995000000000E-01 2.500000000000E-01 71 F 6 C -1.995000000000E-01 -6.200000000000E-03 2.500000000000E-01 72 F 6 C -3.005000000000E-01 -4.938000000000E-01 2.500000000000E-01 73 T 6 C 2.750000000000E-02 1.812000000000E-01 2.500000000000E-01 74 F 6 C 4.725000000000E-01 3.188000000000E-01 2.500000000000E-01 75 F 6 C 3.188000000000E-01 2.750000000000E-02 2.500000000000E-01 76 F 6 C 1.812000000000E-01 4.725000000000E-01 2.500000000000E-01 77 F 6 C -2.750000000000E-02 -1.812000000000E-01 -2.500000000000E-01 78 F 6 C -4.725000000000E-01 -3.188000000000E-01 -2.500000000000E-01 79 F 6 C -3.188000000000E-01 -2.750000000000E-02 -2.500000000000E-01 80 F 6 C -1.812000000000E-01 -4.725000000000E-01 -2.500000000000E-01 81 T 6 C 2.780000000000E-02 -2.717000000000E-01 2.500000000000E-01 82 F 6 C 4.722000000000E-01 -2.283000000000E-01 2.500000000000E-01 83 F 6 C -2.283000000000E-01 2.780000000000E-02 2.500000000000E-01 84 F 6 C -2.717000000000E-01 4.722000000000E-01 2.500000000000E-01 85 F 6 C -2.780000000000E-02 2.717000000000E-01 -2.500000000000E-01 86 F 6 C -4.722000000000E-01 2.283000000000E-01 -2.500000000000E-01 87 F 6 C 2.283000000000E-01 -2.780000000000E-02 -2.500000000000E-01 88 F 6 C 2.717000000000E-01 -4.722000000000E-01 -2.500000000000E-01 89 T 6 C 5.290000000000E-02 2.746000000000E-01 -3.703000000000E-01 90 F 6 C 4.471000000000E-01 2.254000000000E-01 -3.703000000000E-01 91 F 6 C 2.254000000000E-01 5.290000000000E-02 -3.703000000000E-01 92 F 6 C 2.746000000000E-01 4.471000000000E-01 -3.703000000000E-01 93 F 6 C -5.290000000000E-02 -2.746000000000E-01 3.703000000000E-01 94 F 6 C -4.471000000000E-01 -2.254000000000E-01 3.703000000000E-01 95 F 6 C -2.254000000000E-01 -5.290000000000E-02 3.703000000000E-01 96 F 6 C -2.746000000000E-01 -4.471000000000E-01 3.703000000000E-01 97 T 6 C 5.290000000000E-02 2.746000000000E-01 -1.297000000000E-01 98 F 6 C 4.471000000000E-01 2.254000000000E-01 -1.297000000000E-01 99 F 6 C 2.254000000000E-01 5.290000000000E-02 -1.297000000000E-01 100 F 6 C 2.746000000000E-01 4.471000000000E-01 -1.297000000000E-01 101 F 6 C -5.290000000000E-02 -2.746000000000E-01 1.297000000000E-01 102 F 6 C -4.471000000000E-01 -2.254000000000E-01 1.297000000000E-01 103 F 6 C -2.254000000000E-01 -5.290000000000E-02 1.297000000000E-01 104 F 6 C -2.746000000000E-01 -4.471000000000E-01 1.297000000000E-01 105 T 6 C 1.242000000000E-01 2.057000000000E-01 2.500000000000E-01 106 F 6 C 3.758000000000E-01 2.943000000000E-01 2.500000000000E-01 107 F 6 C 2.943000000000E-01 1.242000000000E-01 2.500000000000E-01 108 F 6 C 2.057000000000E-01 3.758000000000E-01 2.500000000000E-01 109 F 6 C -1.242000000000E-01 -2.057000000000E-01 -2.500000000000E-01 110 F 6 C -3.758000000000E-01 -2.943000000000E-01 -2.500000000000E-01 111 F 6 C -2.943000000000E-01 -1.242000000000E-01 -2.500000000000E-01 112 F 6 C -2.057000000000E-01 -3.758000000000E-01 -2.500000000000E-01 113 T 6 C 1.308000000000E-01 3.145000000000E-01 2.500000000000E-01 114 F 6 C 3.692000000000E-01 1.855000000000E-01 2.500000000000E-01 115 F 6 C 1.855000000000E-01 1.308000000000E-01 2.500000000000E-01 116 F 6 C 3.145000000000E-01 3.692000000000E-01 2.500000000000E-01 117 F 6 C -1.308000000000E-01 -3.145000000000E-01 -2.500000000000E-01 118 F 6 C -3.692000000000E-01 -1.855000000000E-01 -2.500000000000E-01 119 F 6 C -1.855000000000E-01 -1.308000000000E-01 -2.500000000000E-01 120 F 6 C -3.145000000000E-01 -3.692000000000E-01 -2.500000000000E-01 121 T 6 C 1.321000000000E-01 -2.799000000000E-01 2.500000000000E-01 122 F 6 C 3.679000000000E-01 -2.201000000000E-01 2.500000000000E-01 123 F 6 C -2.201000000000E-01 1.321000000000E-01 2.500000000000E-01 124 F 6 C -2.799000000000E-01 3.679000000000E-01 2.500000000000E-01 125 F 6 C -1.321000000000E-01 2.799000000000E-01 -2.500000000000E-01 126 F 6 C -3.679000000000E-01 2.201000000000E-01 -2.500000000000E-01 127 F 6 C 2.201000000000E-01 -1.321000000000E-01 -2.500000000000E-01 128 F 6 C 2.799000000000E-01 -3.679000000000E-01 -2.500000000000E-01 129 T 6 C 1.382000000000E-01 2.186000000000E-01 -1.301000000000E-01 130 F 6 C 3.618000000000E-01 2.814000000000E-01 -1.301000000000E-01 131 F 6 C 2.814000000000E-01 1.382000000000E-01 -1.301000000000E-01 132 F 6 C 2.186000000000E-01 3.618000000000E-01 -1.301000000000E-01 133 F 6 C -1.382000000000E-01 -2.186000000000E-01 1.301000000000E-01 134 F 6 C -3.618000000000E-01 -2.814000000000E-01 1.301000000000E-01 135 F 6 C -2.814000000000E-01 -1.382000000000E-01 1.301000000000E-01 136 F 6 C -2.186000000000E-01 -3.618000000000E-01 1.301000000000E-01 137 T 6 C 1.382000000000E-01 2.186000000000E-01 -3.699000000000E-01 138 F 6 C 3.618000000000E-01 2.814000000000E-01 -3.699000000000E-01 139 F 6 C 2.814000000000E-01 1.382000000000E-01 -3.699000000000E-01 140 F 6 C 2.186000000000E-01 3.618000000000E-01 -3.699000000000E-01 141 F 6 C -1.382000000000E-01 -2.186000000000E-01 3.699000000000E-01 142 F 6 C -3.618000000000E-01 -2.814000000000E-01 3.699000000000E-01 143 F 6 C -2.814000000000E-01 -1.382000000000E-01 3.699000000000E-01 144 F 6 C -2.186000000000E-01 -3.618000000000E-01 3.699000000000E-01 145 T 6 C 1.829000000000E-01 1.908000000000E-01 -2.500000000000E-01 146 F 6 C 3.171000000000E-01 3.092000000000E-01 -2.500000000000E-01 147 F 6 C 3.092000000000E-01 1.829000000000E-01 -2.500000000000E-01 148 F 6 C 1.908000000000E-01 3.171000000000E-01 -2.500000000000E-01 149 F 6 C -1.829000000000E-01 -1.908000000000E-01 2.500000000000E-01 150 F 6 C -3.171000000000E-01 -3.092000000000E-01 2.500000000000E-01 151 F 6 C -3.092000000000E-01 -1.829000000000E-01 2.500000000000E-01 152 F 6 C -1.908000000000E-01 -3.171000000000E-01 2.500000000000E-01 153 T 7 N 3.650000000000E-02 3.539000000000E-01 2.500000000000E-01 154 F 7 N 4.635000000000E-01 1.461000000000E-01 2.500000000000E-01 155 F 7 N 1.461000000000E-01 3.650000000000E-02 2.500000000000E-01 156 F 7 N 3.539000000000E-01 4.635000000000E-01 2.500000000000E-01 157 F 7 N -3.650000000000E-02 -3.539000000000E-01 -2.500000000000E-01 158 F 7 N -4.635000000000E-01 -1.461000000000E-01 -2.500000000000E-01 159 F 7 N -1.461000000000E-01 -3.650000000000E-02 -2.500000000000E-01 160 F 7 N -3.539000000000E-01 -4.635000000000E-01 -2.500000000000E-01 161 T 8 O 0.000000000000E+00 -5.000000000000E-01 4.715000000000E-01 162 F 8 O -5.000000000000E-01 0.000000000000E+00 4.715000000000E-01 163 F 8 O -1.110223024625E-16 0.000000000000E+00 4.715000000000E-01 164 F 8 O -5.000000000000E-01 -5.000000000000E-01 4.715000000000E-01 165 F 8 O 0.000000000000E+00 -5.000000000000E-01 -4.715000000000E-01 166 F 8 O -5.000000000000E-01 0.000000000000E+00 -4.715000000000E-01 167 F 8 O 0.000000000000E+00 0.000000000000E+00 -4.715000000000E-01 168 F 8 O -5.000000000000E-01 -5.000000000000E-01 -4.715000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 8 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 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 0.50 0.50 0.00 3 4 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00 4 3 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.50 0.00 5 5 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 6 6 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.50 0.50 0.00 7 8 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00 8 7 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.50 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.133450000000E+02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.133450000000E+02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.974500000000E+01 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 23 V 0.000000000000E+00 6.672500000000E+00 2.970276000000E+00 2 23 V 6.672500000000E+00 0.000000000000E+00 2.970276000000E+00 3 23 V -1.481592626362E-15 0.000000000000E+00 2.970276000000E+00 4 23 V 6.672500000000E+00 6.672500000000E+00 2.970276000000E+00 5 23 V 0.000000000000E+00 6.672500000000E+00 -2.970276000000E+00 6 23 V 6.672500000000E+00 0.000000000000E+00 -2.970276000000E+00 7 23 V 0.000000000000E+00 0.000000000000E+00 -2.970276000000E+00 8 23 V 6.672500000000E+00 6.672500000000E+00 -2.970276000000E+00 9 1 H 4.409094585000E-02 -1.409685730000E+00 2.436250000000E+00 10 1 H 6.628409054150E+00 -5.262814270000E+00 2.436250000000E+00 11 1 H -5.262814270000E+00 4.409094585000E-02 2.436250000000E+00 12 1 H -1.409685730000E+00 6.628409054150E+00 2.436250000000E+00 13 1 H -4.409094585000E-02 1.409685730000E+00 -2.436250000000E+00 14 1 H -6.628409054150E+00 5.262814270000E+00 -2.436250000000E+00 15 1 H 5.262814270000E+00 -4.409094585000E-02 -2.436250000000E+00 16 1 H 1.409685730000E+00 -6.628409054150E+00 -2.436250000000E+00 17 1 H 2.836746650000E-01 3.992970795000E+00 -4.557112820000E+00 18 1 H 6.388825335000E+00 2.679529205000E+00 -4.557112820000E+00 19 1 H 2.679529205000E+00 2.836746650000E-01 -4.557112820000E+00 20 1 H 3.992970795000E+00 6.388825335000E+00 -4.557112820000E+00 21 1 H -2.836746650000E-01 -3.992970795000E+00 4.557112820000E+00 22 1 H -6.388825335000E+00 -2.679529205000E+00 4.557112820000E+00 23 1 H -2.679529205000E+00 -2.836746650000E-01 4.557112820000E+00 24 1 H -3.992970795000E+00 -6.388825335000E+00 4.557112820000E+00 25 1 H 2.836746650000E-01 3.992970795000E+00 -3.153871800000E-01 26 1 H 6.388825335000E+00 2.679529205000E+00 -3.153871800000E-01 27 1 H 2.679529205000E+00 2.836746650000E-01 -3.153871800000E-01 28 1 H 3.992970795000E+00 6.388825335000E+00 -3.153871800000E-01 29 1 H -2.836746650000E-01 -3.992970795000E+00 3.153871800000E-01 30 1 H -6.388825335000E+00 -2.679529205000E+00 3.153871800000E-01 31 1 H -2.679529205000E+00 -2.836746650000E-01 3.153871800000E-01 32 1 H -3.992970795000E+00 -6.388825335000E+00 3.153871800000E-01 33 1 H 8.696002350000E-01 -4.538340910000E+00 -2.436250000000E+00 34 1 H 5.802899765000E+00 -2.134159090000E+00 -2.436250000000E+00 35 1 H -2.134159090000E+00 8.696002350000E-01 -2.436250000000E+00 36 1 H -4.538340910000E+00 5.802899765000E+00 -2.436250000000E+00 37 1 H -8.696002350000E-01 4.538340910000E+00 2.436250000000E+00 38 1 H -5.802899765000E+00 2.134159090000E+00 2.436250000000E+00 39 1 H 2.134159090000E+00 -8.696002350000E-01 2.436250000000E+00 40 1 H 4.538340910000E+00 -5.802899765000E+00 2.436250000000E+00 41 1 H 2.050512630000E+00 -2.496208940000E+00 -2.436250000000E+00 42 1 H 4.621987370000E+00 -4.176291060000E+00 -2.436250000000E+00 43 1 H -4.176291060000E+00 2.050512630000E+00 -2.436250000000E+00 44 1 H -2.496208940000E+00 4.621987370000E+00 -2.436250000000E+00 45 1 H -2.050512630000E+00 2.496208940000E+00 2.436250000000E+00 46 1 H -4.621987370000E+00 4.176291060000E+00 2.436250000000E+00 47 1 H 4.176291060000E+00 -2.050512630000E+00 2.436250000000E+00 48 1 H 2.496208940000E+00 -4.621987370000E+00 2.436250000000E+00 49 1 H 2.285958465000E+00 2.610468830000E+00 -3.208541250000E-01 50 1 H 4.386541535000E+00 4.062031170000E+00 -3.208541250000E-01 51 1 H 4.062031170000E+00 2.285958465000E+00 -3.208541250000E-01 52 1 H 2.610468830000E+00 4.386541535000E+00 -3.208541250000E-01 53 1 H -2.285958465000E+00 -2.610468830000E+00 3.208541250000E-01 54 1 H -4.386541535000E+00 -4.062031170000E+00 3.208541250000E-01 55 1 H -4.062031170000E+00 -2.285958465000E+00 3.208541250000E-01 56 1 H -2.610468830000E+00 -4.386541535000E+00 3.208541250000E-01 57 1 H 2.285958465000E+00 2.610468830000E+00 -4.551645875000E+00 58 1 H 4.386541535000E+00 4.062031170000E+00 -4.551645875000E+00 59 1 H 4.062031170000E+00 2.285958465000E+00 -4.551645875000E+00 60 1 H 2.610468830000E+00 4.386541535000E+00 -4.551645875000E+00 61 1 H -2.285958465000E+00 -2.610468830000E+00 4.551645875000E+00 62 1 H -4.386541535000E+00 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-3.604675500000E+00 138 6 C 4.828221000000E+00 3.755283000000E+00 -3.604675500000E+00 139 6 C 3.755283000000E+00 1.844279000000E+00 -3.604675500000E+00 140 6 C 2.917217000000E+00 4.828221000000E+00 -3.604675500000E+00 141 6 C -1.844279000000E+00 -2.917217000000E+00 3.604675500000E+00 142 6 C -4.828221000000E+00 -3.755283000000E+00 3.604675500000E+00 143 6 C -3.755283000000E+00 -1.844279000000E+00 3.604675500000E+00 144 6 C -2.917217000000E+00 -4.828221000000E+00 3.604675500000E+00 145 6 C 2.440800500000E+00 2.546226000000E+00 -2.436250000000E+00 146 6 C 4.231699500000E+00 4.126274000000E+00 -2.436250000000E+00 147 6 C 4.126274000000E+00 2.440800500000E+00 -2.436250000000E+00 148 6 C 2.546226000000E+00 4.231699500000E+00 -2.436250000000E+00 149 6 C -2.440800500000E+00 -2.546226000000E+00 2.436250000000E+00 150 6 C -4.231699500000E+00 -4.126274000000E+00 2.436250000000E+00 151 6 C -4.126274000000E+00 -2.440800500000E+00 2.436250000000E+00 152 6 C -2.546226000000E+00 -4.231699500000E+00 2.436250000000E+00 153 7 N 4.870925000000E-01 4.722795500000E+00 2.436250000000E+00 154 7 N 6.185407500000E+00 1.949704500000E+00 2.436250000000E+00 155 7 N 1.949704500000E+00 4.870925000000E-01 2.436250000000E+00 156 7 N 4.722795500000E+00 6.185407500000E+00 2.436250000000E+00 157 7 N -4.870925000000E-01 -4.722795500000E+00 -2.436250000000E+00 158 7 N -6.185407500000E+00 -1.949704500000E+00 -2.436250000000E+00 159 7 N -1.949704500000E+00 -4.870925000000E-01 -2.436250000000E+00 160 7 N -4.722795500000E+00 -6.185407500000E+00 -2.436250000000E+00 161 8 O 0.000000000000E+00 6.672500000000E+00 4.594767500000E+00 162 8 O 6.672500000000E+00 0.000000000000E+00 4.594767500000E+00 163 8 O -1.481592626362E-15 0.000000000000E+00 4.594767500000E+00 164 8 O 6.672500000000E+00 6.672500000000E+00 4.594767500000E+00 165 8 O 0.000000000000E+00 6.672500000000E+00 -4.594767500000E+00 166 8 O 6.672500000000E+00 0.000000000000E+00 -4.594767500000E+00 167 8 O 0.000000000000E+00 0.000000000000E+00 -4.594767500000E+00 168 8 O 6.672500000000E+00 6.672500000000E+00 -4.594767500000E+00 ******************************************************************************* STARTING BASIS SET HANDLING ******************************************************************************* Loading internal basis set: POB-DZVP-REV2 Please cite in your publication: D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow, J. Comput. Chem., 40 (2019) ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 V 0.000 12.609 5.613 1 S 4.716E+04 1.450E-03 0.000E+00 0.000E+00 7.081E+03 1.111E-02 0.000E+00 0.000E+00 1.611E+03 5.501E-02 0.000E+00 0.000E+00 4.547E+02 1.906E-01 0.000E+00 0.000E+00 1.477E+02 3.844E-01 0.000E+00 0.000E+00 5.070E+01 2.910E-01 0.000E+00 0.000E+00 2 S 9.826E+01-1.094E-01 0.000E+00 0.000E+00 1.129E+01 6.454E-01 0.000E+00 0.000E+00 4.585E+00 4.712E-01 0.000E+00 0.000E+00 3 S 7.636E+00-2.045E-01 0.000E+00 0.000E+00 1.254E+00 5.259E-01 0.000E+00 0.000E+00 5.327E-01 2.556E-01 0.000E+00 0.000E+00 4 S 4.385E-01 1.000E+00 0.000E+00 0.000E+00 5 S 1.969E-01 1.000E+00 0.000E+00 0.000E+00 6- 8 P 5.806E+02 0.000E+00 9.732E-03 0.000E+00 1.365E+02 0.000E+00 7.153E-02 0.000E+00 4.298E+01 0.000E+00 2.720E-01 0.000E+00 1.528E+01 0.000E+00 5.262E-01 0.000E+00 5.620E+00 0.000E+00 3.445E-01 0.000E+00 9- 11 P 2.749E+00 0.000E+00 3.404E-01 0.000E+00 1.062E+00 0.000E+00 5.798E-01 0.000E+00 4.024E-01 0.000E+00 2.391E-01 0.000E+00 12- 14 P 2.915E-01 0.000E+00 1.000E+00 0.000E+00 15- 19 D 2.736E+01 0.000E+00 0.000E+00 2.664E-02 7.454E+00 0.000E+00 0.000E+00 1.400E-01 2.463E+00 0.000E+00 0.000E+00 3.575E-01 8.248E-01 0.000E+00 0.000E+00 4.849E-01 20- 24 D 1.670E-01 0.000E+00 0.000E+00 1.000E+00 25- 31 F 5.310E-01 0.000E+00 0.000E+00 1.000E+00 2 V 12.609 0.000 5.613 3 V -0.000 0.000 5.613 4 V 12.609 12.609 5.613 5 V 0.000 12.609 -5.613 6 V 12.609 0.000 -5.613 7 V 0.000 0.000 -5.613 8 V 12.609 12.609 -5.613 9 H 0.083 -2.664 4.604 249 S 2.462E+01 1.857E-02 0.000E+00 0.000E+00 3.641E+00 1.401E-01 0.000E+00 0.000E+00 7.732E-01 5.556E-01 0.000E+00 0.000E+00 250 S 1.961E-01 1.000E+00 0.000E+00 0.000E+00 251- 253 P 1.848E-01 0.000E+00 1.000E+00 0.000E+00 10 H 12.526 -9.945 4.604 11 H -9.945 0.083 4.604 12 H -2.664 12.526 4.604 13 H -0.083 2.664 -4.604 14 H -12.526 9.945 -4.604 15 H 9.945 -0.083 -4.604 16 H 2.664 -12.526 -4.604 17 H 0.536 7.546 -8.612 18 H 12.073 5.064 -8.612 19 H 5.064 0.536 -8.612 20 H 7.546 12.073 -8.612 21 H -0.536 -7.546 8.612 22 H -12.073 -5.064 8.612 23 H -5.064 -0.536 8.612 24 H -7.546 -12.073 8.612 25 H 0.536 7.546 -0.596 26 H 12.073 5.064 -0.596 27 H 5.064 0.536 -0.596 28 H 7.546 12.073 -0.596 29 H -0.536 -7.546 0.596 30 H -12.073 -5.064 0.596 31 H -5.064 -0.536 0.596 32 H -7.546 -12.073 0.596 33 H 1.643 -8.576 -4.604 34 H 10.966 -4.033 -4.604 35 H -4.033 1.643 -4.604 36 H -8.576 10.966 -4.604 37 H -1.643 8.576 4.604 38 H -10.966 4.033 4.604 39 H 4.033 -1.643 4.604 40 H 8.576 -10.966 4.604 41 H 3.875 -4.717 -4.604 42 H 8.734 -7.892 -4.604 43 H -7.892 3.875 -4.604 44 H -4.717 8.734 -4.604 45 H -3.875 4.717 4.604 46 H -8.734 7.892 4.604 47 H 7.892 -3.875 4.604 48 H 4.717 -8.734 4.604 49 H 4.320 4.933 -0.606 50 H 8.289 7.676 -0.606 51 H 7.676 4.320 -0.606 52 H 4.933 8.289 -0.606 53 H -4.320 -4.933 0.606 54 H -8.289 -7.676 0.606 55 H -7.676 -4.320 0.606 56 H -4.933 -8.289 0.606 57 H 4.320 4.933 -8.601 58 H 8.289 7.676 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-4.604 78 C -11.916 -8.040 -4.604 79 C -8.040 -0.694 -4.604 80 C -4.570 -11.916 -4.604 81 C 0.701 -6.852 4.604 82 C 11.908 -5.757 4.604 83 C -5.757 0.701 4.604 84 C -6.852 11.908 4.604 85 C -0.701 6.852 -4.604 86 C -11.908 5.757 -4.604 87 C 5.757 -0.701 -4.604 88 C 6.852 -11.908 -4.604 89 C 1.334 6.925 -6.819 90 C 11.275 5.684 -6.819 91 C 5.684 1.334 -6.819 92 C 6.925 11.275 -6.819 93 C -1.334 -6.925 6.819 94 C -11.275 -5.684 6.819 95 C -5.684 -1.334 6.819 96 C -6.925 -11.275 6.819 97 C 1.334 6.925 -2.388 98 C 11.275 5.684 -2.388 99 C 5.684 1.334 -2.388 100 C 6.925 11.275 -2.388 101 C -1.334 -6.925 2.388 102 C -11.275 -5.684 2.388 103 C -5.684 -1.334 2.388 104 C -6.925 -11.275 2.388 105 C 3.132 5.187 4.604 106 C 9.477 7.422 4.604 107 C 7.422 3.132 4.604 108 C 5.187 9.477 4.604 109 C -3.132 -5.187 -4.604 110 C -9.477 -7.422 -4.604 111 C -7.422 -3.132 -4.604 112 C -5.187 -9.477 -4.604 113 C 3.299 7.931 4.604 114 C 9.311 4.678 4.604 115 C 4.678 3.299 4.604 116 C 7.931 9.311 4.604 117 C -3.299 -7.931 -4.604 118 C -9.311 -4.678 -4.604 119 C -4.678 -3.299 -4.604 120 C -7.931 -9.311 -4.604 121 C 3.331 -7.059 4.604 122 C 9.278 -5.551 4.604 123 C -5.551 3.331 4.604 124 C -7.059 9.278 4.604 125 C -3.331 7.059 -4.604 126 C -9.278 5.551 -4.604 127 C 5.551 -3.331 -4.604 128 C 7.059 -9.278 -4.604 129 C 3.485 5.513 -2.396 130 C 9.124 7.096 -2.396 131 C 7.096 3.485 -2.396 132 C 5.513 9.124 -2.396 133 C -3.485 -5.513 2.396 134 C -9.124 -7.096 2.396 135 C -7.096 -3.485 2.396 136 C -5.513 -9.124 2.396 137 C 3.485 5.513 -6.812 138 C 9.124 7.096 -6.812 139 C 7.096 3.485 -6.812 140 C 5.513 9.124 -6.812 141 C -3.485 -5.513 6.812 142 C -9.124 -7.096 6.812 143 C -7.096 -3.485 6.812 144 C -5.513 -9.124 6.812 145 C 4.612 4.812 -4.604 146 C 7.997 7.798 -4.604 147 C 7.798 4.612 -4.604 148 C 4.812 7.997 -4.604 149 C -4.612 -4.812 4.604 150 C -7.997 -7.798 4.604 151 C -7.798 -4.612 4.604 152 C -4.812 -7.997 4.604 153 N 0.920 8.925 4.604 1761 S 1.713E+03-5.393E-03 0.000E+00 0.000E+00 2.576E+02-4.022E-02 0.000E+00 0.000E+00 5.846E+01-1.793E-01 0.000E+00 0.000E+00 1.620E+01-4.638E-01 0.000E+00 0.000E+00 5.005E+00-4.417E-01 0.000E+00 0.000E+00 1762 S 6.349E-01 1.000E+00 0.000E+00 0.000E+00 1763 S 2.108E-01 1.000E+00 0.000E+00 0.000E+00 1764- 1766 P 1.357E+01 0.000E+00-4.007E-02 0.000E+00 2.926E+00 0.000E+00-2.181E-01 0.000E+00 7.993E-01 0.000E+00-5.129E-01 0.000E+00 1767- 1769 P 2.392E-01 0.000E+00 1.000E+00 0.000E+00 1770- 1774 D 5.120E-01 0.000E+00 0.000E+00 1.000E+00 154 N 11.689 3.684 4.604 155 N 3.684 0.920 4.604 156 N 8.925 11.689 4.604 157 N -0.920 -8.925 -4.604 158 N -11.689 -3.684 -4.604 159 N -3.684 -0.920 -4.604 160 N -8.925 -11.689 -4.604 161 O 0.000 12.609 8.683 1873 S 2.266E+03-5.343E-03 0.000E+00 0.000E+00 3.409E+02-3.989E-02 0.000E+00 0.000E+00 7.736E+01-1.785E-01 0.000E+00 0.000E+00 2.148E+01-4.643E-01 0.000E+00 0.000E+00 6.659E+00-4.431E-01 0.000E+00 0.000E+00 1874 S 8.479E-01 1.000E+00 0.000E+00 0.000E+00 1875 S 2.791E-01 1.000E+00 0.000E+00 0.000E+00 1876- 1878 P 1.772E+01 0.000E+00 4.339E-02 0.000E+00 3.864E+00 0.000E+00 2.309E-01 0.000E+00 1.048E+00 0.000E+00 5.138E-01 0.000E+00 1879- 1881 P 2.624E-01 0.000E+00 1.000E+00 0.000E+00 1882- 1886 D 4.790E-01 0.000E+00 0.000E+00 1.000E+00 162 O 12.609 0.000 8.683 163 O -0.000 0.000 8.683 164 O 12.609 12.609 8.683 165 O 0.000 12.609 -8.683 166 O 12.609 0.000 -8.683 167 O 0.000 0.000 -8.683 168 O 12.609 12.609 -8.683 ******************************************************************************* FINISHED BASIS SET HANDLING ******************************************************************************* INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** DFTD3_INPUT **** PERFORM LATEST DISPERSION CORRECTION DFT-D3(BJ) WITH AUTOMATIC PARAMETER SETUP PLEASE CITE: (1) DFT-D3 Reference S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132 (2010), 154104 (2) BJ-Damping Reference S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 (3) General DFT-D Review S. Grimme, A. Hansen, J. G. Brandenburg, and C. Bannwarth, Chem. Rev. 116 (2016), 5105-5154 INFORMATION **** SPINLOCK **** LOCK IN A GIVEN SPIN STATE ALPHA-BETA ELECTRONS LOCKED TO 8 FOR 100 SCF CYCLES SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS ATOMIC SPINS SET TO (ATOM, AT. N., SPIN) 1 23 1 2 23 1 3 23 1 4 23 1 5 23 1 6 23 1 7 23 1 8 23 1 9 1 0 10 1 0 11 1 0 12 1 0 13 1 0 14 1 0 15 1 0 16 1 0 17 1 0 18 1 0 19 1 0 20 1 0 21 1 0 22 1 0 23 1 0 24 1 0 25 1 0 26 1 0 27 1 0 28 1 0 29 1 0 30 1 0 31 1 0 32 1 0 33 1 0 34 1 0 35 1 0 36 1 0 37 1 0 38 1 0 39 1 0 40 1 0 41 1 0 42 1 0 43 1 0 44 1 0 45 1 0 46 1 0 47 1 0 48 1 0 49 1 0 50 1 0 51 1 0 52 1 0 53 1 0 54 1 0 55 1 0 56 1 0 57 1 0 58 1 0 59 1 0 60 1 0 61 1 0 62 1 0 63 1 0 64 1 0 65 6 0 66 6 0 67 6 0 68 6 0 69 6 0 70 6 0 71 6 0 72 6 0 73 6 0 74 6 0 75 6 0 76 6 0 77 6 0 78 6 0 79 6 0 80 6 0 81 6 0 82 6 0 83 6 0 84 6 0 85 6 0 86 6 0 87 6 0 88 6 0 89 6 0 90 6 0 91 6 0 92 6 0 93 6 0 94 6 0 95 6 0 96 6 0 97 6 0 98 6 0 99 6 0 100 6 0 101 6 0 102 6 0 103 6 0 104 6 0 105 6 0 106 6 0 107 6 0 108 6 0 109 6 0 110 6 0 111 6 0 112 6 0 113 6 0 114 6 0 115 6 0 116 6 0 117 6 0 118 6 0 119 6 0 120 6 0 121 6 0 122 6 0 123 6 0 124 6 0 125 6 0 126 6 0 127 6 0 128 6 0 129 6 0 130 6 0 131 6 0 132 6 0 133 6 0 134 6 0 135 6 0 136 6 0 137 6 0 138 6 0 139 6 0 140 6 0 141 6 0 142 6 0 143 6 0 144 6 0 145 6 0 146 6 0 147 6 0 148 6 0 149 6 0 150 6 0 151 6 0 152 6 0 153 7 0 154 7 0 155 7 0 156 7 0 157 7 0 158 7 0 159 7 0 160 7 0 161 8 0 162 8 0 163 8 0 164 8 0 165 8 0 166 8 0 167 8 0 168 8 0 INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 100 INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED ******************************************************************************* N. OF ATOMS PER CELL 168 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 880 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 1984 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 888 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 352 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 8 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(BECKE 88)[LEE-YANG-PARR] NON-LOCAL WEIGHTING FACTOR (EXCHANGE) = 0.9000 NON-LOCAL WEIGHTING FACTOR [CORRELATION] = 0.8100 HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 20.0000 SPIN POLARIZED DFT SELECTED SPIN POLARIZATION - ALPHA-BETA = 8 FOR 100 CYCLES CAPPA:IS1 2;IS2 2;IS3 2; K PTS MONK NET 6; SYMMOPS:K SPACE 8;G SPACE 8 ******************************************************************************* MAX NUMBER OF SCF CYCLES 100 CONVERGENCE ON DELTAP 10**-16 WEIGHT OF F(I) IN F(I+1) 40% CONVERGENCE ON ENERGY 10**- 7 SPIN POLARIZATION - ALPHA-BETA = 8 FOR 100 CYCLES SHRINK. FACT.(MONKH.) 2 2 2 NUMBER OF K POINTS IN THE IBZ 6 SHRINKING FACTOR(GILAT NET) 2 NUMBER OF K POINTS(GILAT NET) 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 2) 1-R( 0 0 0) 2-R( 1 0 0) 3-R( 1 1 0) 4-R( 0 0 1) 5-R( 1 0 1) 6-R( 1 1 1) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 25.2183953 0.0000000 0.0000000 0.2491509 0.0000000 0.0000000 0.0000000 25.2183953 0.0000000 0.0000000 0.2491509 0.0000000 0.0000000 0.0000000 18.4153812 0.0000000 0.0000000 0.3411922 DISK SPACE FOR EIGENVECTORS (FTN 10) 23617536 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 3.37 TCPU 0.87 MATRIX SIZE: P(G) 4349704, F(G) 785964, P(G) IRR 273500, F(G) IRR 98890 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 3.45 TCPU 0.95 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 V 1 1.5081 2.8499 12 H 0 0 0 1 V 1 1.6245 3.0698 161 O 0 0 0 1 V 1 2.0794 3.9294 153 N 0 0 0 1 V 1 2.1800 4.1195 165 O 0 0 1 1 V 1 2.3656 4.4703 37 H 0 0 0 1 V 1 2.5034 4.7308 76 C 0 0 0 9 H 1 1.5081 2.8499 3 V 0 0 0 9 H 1 2.1587 4.0794 39 H 0 0 0 9 H 1 2.2401 4.2332 81 C 0 0 0 9 H 1 2.5784 4.8725 163 O 0 0 0 9 H 1 2.6036 4.9200 69 C 0 0 0 9 H 2 2.6498 5.0073 93 C 0 0 0 101 C 0 0 0 17 H 1 1.0890 2.0579 89 C 0 0 0 17 H 1 2.1213 4.0087 137 C 0 0 0 17 H 1 2.1304 4.0259 65 C 0 0 0 17 H 1 2.2498 4.2514 85 C 0 0 0 17 H 1 2.3599 4.4595 60 H 0 0 0 17 H 1 2.4332 4.5981 57 H 0 0 0 25 H 1 1.0890 2.0579 97 C 0 0 0 25 H 1 2.1213 4.0087 129 C 0 0 0 25 H 1 2.1304 4.0259 65 C 0 0 0 25 H 1 2.2498 4.2514 85 C 0 0 0 25 H 1 2.3599 4.4595 52 H 0 0 0 25 H 1 2.4332 4.5981 49 H 0 0 0 33 H 1 1.3692 2.5874 157 N 0 0 0 33 H 1 2.1587 4.0794 16 H 0 0 0 33 H 1 2.3590 4.4579 41 H 0 0 0 33 H 1 2.3656 4.4703 5 V 0-1 0 33 H 1 2.4545 4.6383 77 C 0 0 0 33 H 1 2.6373 4.9838 117 C 0 0 0 41 H 1 1.1507 2.1745 127 C 0 0 0 41 H 1 2.3471 4.4354 87 C 0 0 0 41 H 1 2.3590 4.4579 33 H 0 0 0 41 H 1 2.4188 4.5708 77 C 0 0 0 41 H 1 2.6505 5.0088 67 C 0 0 0 41 H 1 2.9433 5.5620 128 C 0 0 0 49 H 1 1.0890 2.0579 129 C 0 0 0 49 H 2 1.8055 3.4119 51 H 0 0 0 52 H 0 0 0 49 H 1 1.9086 3.6067 131 C 0 0 0 49 H 1 2.1206 4.0073 97 C 0 0 0 49 H 1 2.1220 4.0101 145 C 0 0 0 49 H 1 2.2445 4.2415 99 C 0 0 0 57 H 1 1.0890 2.0579 137 C 0 0 0 57 H 2 1.8055 3.4119 59 H 0 0 0 60 H 0 0 0 57 H 1 1.9086 3.6067 139 C 0 0 0 57 H 1 2.1206 4.0073 89 C 0 0 0 57 H 1 2.1220 4.0101 145 C 0 0 0 57 H 1 2.2445 4.2415 91 C 0 0 0 DISTANCE BETWEEN ATOMS 65 85 TOO SMALL: 0.5946 ANGSTROM PLEASE CHECK GEOMETRY ERROR **** NEIGHB **** USE KEYWORD SMALLDIST TO RUN ANYWAY Abort(1) on node 27 (rank 27 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 27