******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Fri Jul 18 14:42:53 1997 * T= - A TIME OF 1.000 DAYS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 1.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=1.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.41815 * 1 3 C 1.41815 * 120.00000 * 2 1 4 C 1.41815 * 120.00000 * 0.00000 * 3 2 1 5 C 1.41815 * 120.00000 * 0.00000 * 4 3 2 6 C 1.41815 * 120.00000 * 0.00000 * 5 4 3 7 C 1.41815 * 120.00000 * 180.00000 * 1 2 3 8 C 1.41815 * 120.00000 * 0.00000 * 7 1 2 9 C 1.41815 * 120.00000 * 0.00000 * 8 7 1 10 C 1.41815 * 120.00000 * 180.00000 * 2 3 4 11 C 1.41815 * 120.00000 * 0.00000 * 10 2 3 12 C 1.41815 * 120.00000 * 0.00000 * 11 10 2 13 C 1.41815 * 120.00000 * 180.00000 * 3 4 5 14 C 1.41815 * 120.00000 * 0.00000 * 13 3 4 15 C 1.41815 * 120.00000 * 0.00000 * 14 13 3 16 C 1.41815 * 120.00000 * 180.00000 * 4 5 6 17 C 1.41815 * 120.00000 * 0.00000 * 16 4 5 18 C 1.41815 * 120.00000 * 0.00000 * 17 16 4 19 C 1.41815 * 120.00000 * 180.00000 * 5 6 1 20 C 1.41815 * 120.00000 * 0.00000 * 19 5 6 21 C 1.41815 * 120.00000 * 0.00000 * 20 19 5 22 C 1.41815 * 120.00000 * 180.00000 * 6 1 2 23 C 1.41815 * 120.00000 * 0.00000 * 22 6 1 24 C 1.41815 * 120.00000 * 0.00000 * 23 22 6 25 C 1.41815 * 120.00000 * 180.00000 * 8 7 1 26 C 1.41815 * 120.00000 * 0.00000 * 25 8 7 27 C 1.41815 * 120.00000 * 0.00000 * 26 25 8 28 C 1.41815 * 120.00000 * 180.00000 * 9 8 7 29 C 1.41815 * 120.00000 * 0.00000 * 28 9 8 30 C 1.41815 * 120.00000 * 0.00000 * 29 28 9 31 C 1.41815 * 120.00000 * 0.00000 * 11 10 9 32 C 1.41815 * 120.00000 * 0.00000 * 31 11 10 33 C 1.41815 * 120.00000 * 180.00000 * 12 11 10 34 C 1.41815 * 120.00000 * 0.00000 * 33 12 11 35 C 1.41815 * 120.00000 * 0.00000 * 34 33 12 36 C 1.41815 * 120.00000 * 0.00000 * 14 13 12 37 C 1.41815 * 120.00000 * 0.00000 * 36 14 13 38 C 1.41815 * 120.00000 * 180.00000 * 15 14 13 39 C 1.41815 * 120.00000 * 0.00000 * 38 15 14 40 C 1.41815 * 120.00000 * 0.00000 * 39 38 15 41 C 1.41815 * 120.00000 * 0.00000 * 17 16 15 42 C 1.41815 * 120.00000 * 0.00000 * 41 17 16 43 C 1.41815 * 120.00000 * 180.00000 * 18 17 16 44 C 1.41815 * 120.00000 * 0.00000 * 43 18 17 45 C 1.41815 * 120.00000 * 0.00000 * 44 43 18 46 C 1.41815 * 120.00000 * 0.00000 * 20 19 18 47 C 1.41815 * 120.00000 * 0.00000 * 46 20 19 48 C 1.41815 * 120.00000 * 180.00000 * 21 20 19 49 C 1.41815 * 120.00000 * 0.00000 * 48 21 20 50 C 1.41815 * 120.00000 * 0.00000 * 49 48 21 51 C 1.41815 * 120.00000 * 0.00000 * 23 22 21 52 C 1.41815 * 120.00000 * 0.00000 * 51 23 22 53 C 1.41815 * 120.00000 * 180.00000 * 51 23 22 54 C 1.41815 * 120.00000 * 0.00000 * 53 51 23 55 H 1.09441 * 120.00000 * 180.00000 * 26 27 25 56 H 1.09441 * 120.00000 * 180.00000 * 30 25 29 57 H 1.09441 * 120.00000 * 180.00000 * 29 30 28 58 H 1.09441 * 120.00000 * 180.00000 * 32 28 31 59 H 1.09441 * 120.00000 * 180.00000 * 35 31 34 60 H 1.09441 * 120.00000 * 180.00000 * 34 35 33 61 H 1.09441 * 120.00000 * 180.00000 * 37 33 36 62 H 1.09441 * 120.00000 * 180.00000 * 40 36 39 63 H 1.09441 * 120.00000 * 180.00000 * 39 40 38 64 H 1.09441 * 120.00000 * 180.00000 * 42 38 41 65 H 1.09441 * 120.00000 * 180.00000 * 45 41 44 66 H 1.09441 * 120.00000 * 180.00000 * 44 45 43 67 H 1.09441 * 120.00000 * 180.00000 * 47 43 46 68 H 1.09441 * 120.00000 * 180.00000 * 50 46 49 69 H 1.09441 * 120.00000 * 180.00000 * 49 50 48 70 H 1.09441 * 120.00000 * 180.00000 * 52 48 51 71 H 1.09441 * 120.00000 * 180.00000 * 53 51 54 72 H 1.09441 * 120.00000 * 180.00000 * 54 53 27 73 F 1.41815 * 60.00000 * 135.00000 * 28 29 30 74 F 1.41815 * 60.00000 * 135.00000 * 30 25 8 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4182 0.0000 0.0000 3 C 2.1272 1.2282 0.0000 4 C 1.4182 2.4563 0.0000 5 C 0.0000 2.4563 0.0000 6 C -0.7091 1.2282 0.0000 7 C -0.7091 -1.2282 0.0000 8 C 0.0000 -2.4563 0.0000 9 C 1.4182 -2.4563 0.0000 10 C 2.1272 -1.2282 0.0000 11 C 3.5454 -1.2282 0.0000 12 C 4.2545 0.0000 0.0000 13 C 3.5454 1.2282 0.0000 14 C 4.2545 2.4563 0.0000 15 C 3.5454 3.6845 0.0000 16 C 2.1272 3.6845 0.0000 17 C 1.4182 4.9126 0.0000 18 C 0.0000 4.9126 0.0000 19 C -0.7091 3.6845 0.0000 20 C -2.1272 3.6845 0.0000 21 C -2.8363 2.4563 0.0000 22 C -2.1272 1.2282 0.0000 23 C -2.8363 0.0000 0.0000 24 C -2.1272 -1.2282 0.0000 25 C -0.7091 -3.6845 0.0000 26 C -2.1272 -3.6845 0.0000 27 C -2.8363 -2.4563 0.0000 28 C 2.1272 -3.6845 0.0000 29 C 1.4182 -4.9126 0.0000 30 C 0.0000 -4.9126 0.0000 31 C 4.2545 -2.4563 0.0000 32 C 3.5454 -3.6845 0.0000 33 C 5.6726 0.0000 0.0000 34 C 6.3817 -1.2282 0.0000 35 C 5.6726 -2.4563 0.0000 36 C 5.6726 2.4563 0.0000 37 C 6.3817 1.2282 0.0000 38 C 4.2545 4.9126 0.0000 39 C 5.6726 4.9126 0.0000 40 C 6.3817 3.6845 0.0000 41 C 2.1272 6.1408 0.0000 42 C 3.5454 6.1408 0.0000 43 C -0.7091 6.1408 0.0000 44 C 0.0000 7.3689 0.0000 45 C 1.4182 7.3689 0.0000 46 C -2.8363 4.9126 0.0000 47 C -2.1272 6.1408 0.0000 48 C -4.2545 2.4563 0.0000 49 C -4.9635 3.6845 0.0000 50 C -4.2545 4.9126 0.0000 51 C -4.2545 0.0000 0.0000 52 C -4.9635 1.2282 0.0000 53 C -4.9635 -1.2282 0.0000 54 C -4.2545 -2.4563 0.0000 55 H -2.6744 -4.6323 0.0000 56 H -0.5472 -5.8604 0.0000 57 H 1.9654 -5.8604 0.0000 58 H 4.0926 -4.6323 0.0000 59 H 6.2198 -3.4041 0.0000 60 H 7.4761 -1.2282 0.0000 61 H 7.4761 1.2282 0.0000 62 H 7.4761 3.6845 0.0000 63 H 6.2198 5.8604 0.0000 64 H 4.0926 7.0886 0.0000 65 H 1.9654 8.3167 0.0000 66 H -0.5472 8.3167 0.0000 67 H -2.6744 7.0886 0.0000 68 H -4.8017 5.8604 0.0000 69 H -6.0579 3.6845 0.0000 70 H -6.0579 1.2282 0.0000 71 H -6.0579 -1.2282 0.0000 72 H -4.8017 -3.4041 0.0000 73 F 2.5248 -4.7328 0.8684 74 F -1.1066 -4.7328 0.8684 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). F: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =124 CYCLE: 1 TIME: 40.664 TIME LEFT: 23.98H GRAD.: 4352.209 HEAT: 536.0618 CYCLE: 2 TIME: 43.959 TIME LEFT: 23.97H GRAD.: 3922.145 HEAT: 477.4709 CYCLE: 3 TIME: 29.054 TIME LEFT: 23.96H GRAD.: 1687.999 HEAT: 396.5243 CYCLE: 4 TIME: 42.431 TIME LEFT: 23.95H GRAD.: 2116.068 HEAT: 389.0593 CYCLE: 5 TIME: 28.724 TIME LEFT: 23.94H GRAD.: 1768.636 HEAT: 358.9289 CYCLE: 6 TIME: 42.679 TIME LEFT: 23.93H GRAD.: 2233.491 HEAT: 348.4795 CYCLE: 7 TIME: 30.482 TIME LEFT: 23.92H GRAD.: 2962.117 HEAT: 325.9558 CYCLE: 8 TIME: 43.600 TIME LEFT: 23.91H GRAD.: 3051.507 HEAT: 320.0313 CYCLE: 9 TIME: 40.945 TIME LEFT: 23.90H GRAD.: 2826.750 HEAT: 297.9356 CYCLE: 10 TIME: 29.479 TIME LEFT: 23.89H GRAD.: 1251.207 HEAT: 262.3909 CYCLE: 11 TIME: 43.464 TIME LEFT: 23.88H GRAD.: 1438.673 HEAT: 257.8808 CYCLE: 12 TIME: 29.008 TIME LEFT: 23.87H GRAD.: 1673.116 HEAT: 246.1075 CYCLE: 13 TIME: 37.356 TIME LEFT: 23.86H GRAD.: 1863.935 HEAT: 236.8142 CYCLE: 14 TIME: 29.932 TIME LEFT: 23.85H GRAD.: 1001.408 HEAT: 214.3095 CYCLE: 15 TIME: 59.998 TIME LEFT: 23.83H GRAD.: 1034.324 HEAT: 203.2627 CYCLE: 16 TIME: 32.842 TIME LEFT: 23.82H GRAD.: 917.832 HEAT: 200.4375 CYCLE: 17 TIME: 26.399 TIME LEFT: 23.82H GRAD.: 784.978 HEAT: 182.6323 CYCLE: 18 TIME: 56.356 TIME LEFT: 23.80H GRAD.: 783.267 HEAT: 175.4988 CYCLE: 19 TIME: 27.938 TIME LEFT: 23.79H GRAD.: 602.669 HEAT: 169.9722 CYCLE: 20 TIME: 25.408 TIME LEFT: 23.79H GRAD.: 785.072 HEAT: 164.4582 CYCLE: 21 TIME: 25.191 TIME LEFT: 23.78H GRAD.: 571.980 HEAT: 153.7867 CYCLE: 22 TIME: 60.219 TIME LEFT: 23.76H GRAD.: 575.660 HEAT: 148.5631 CYCLE: 23 TIME: 28.626 TIME LEFT: 23.76H GRAD.: 636.393 HEAT: 146.0263 CYCLE: 24 TIME: 41.992 TIME LEFT: 23.74H GRAD.: 887.883 HEAT: 144.3524 CYCLE: 25 TIME: 40.764 TIME LEFT: 23.73H GRAD.: 1232.975 HEAT: 142.8291 CYCLE: 26 TIME: 38.862 TIME LEFT: 23.72H GRAD.: 1001.933 HEAT: 139.6355 CYCLE: 27 TIME: 38.541 TIME LEFT: 23.71H GRAD.: 1018.345 HEAT: 136.3802 CYCLE: 28 TIME: 37.999 TIME LEFT: 23.70H GRAD.: 890.705 HEAT: 133.9595 CYCLE: 29 TIME: 38.184 TIME LEFT: 23.69H GRAD.: 764.648 HEAT: 131.2047 CYCLE: 30 TIME: 57.547 TIME LEFT: 23.67H GRAD.: 390.125 HEAT: 128.0492 CYCLE: 31 TIME: 29.124 TIME LEFT: 23.67H GRAD.: 315.881 HEAT: 127.2313 CYCLE: 32 TIME: 36.683 TIME LEFT: 23.66H GRAD.: 380.105 HEAT: 126.7543 CYCLE: 33 TIME: 44.208 TIME LEFT: 23.64H GRAD.: 625.383 HEAT: 126.6532 CYCLE: 34 TIME: 39.801 TIME LEFT: 23.63H GRAD.: 771.852 HEAT: 125.9480 CYCLE: 35 TIME: 37.916 TIME LEFT: 23.62H GRAD.: 885.923 HEAT: 124.4461 CYCLE: 36 TIME: 37.732 TIME LEFT: 23.61H GRAD.: 806.395 HEAT: 123.1662 CYCLE: 37 TIME: 41.670 TIME LEFT: 23.60H GRAD.: 943.425 HEAT: 122.7844 CYCLE: 38 TIME: 34.920 TIME LEFT: 23.59H GRAD.: 711.807 HEAT: 120.9905 CYCLE: 39 TIME: 61.880 TIME LEFT: 23.57H GRAD.: 400.731 HEAT: 118.4769 CYCLE: 40 TIME: 43.676 TIME LEFT: 23.56H GRAD.: 607.243 HEAT: 118.1688 CYCLE: 41 TIME: 40.687 TIME LEFT: 23.55H GRAD.: 874.246 HEAT: 117.5622 CYCLE: 42 TIME: 39.873 TIME LEFT: 23.54H GRAD.: 1003.606 HEAT: 117.0892 CYCLE: 43 TIME: 38.047 TIME LEFT: 23.53H GRAD.: 977.495 HEAT: 116.1767 CYCLE: 44 TIME: 38.044 TIME LEFT: 23.52H GRAD.: 1058.897 HEAT: 114.6326 CYCLE: 45 TIME: 44.260 TIME LEFT: 23.50H GRAD.: 1087.641 HEAT: 114.4255 CYCLE: 46 TIME: 34.564 TIME LEFT: 23.50H GRAD.: 908.589 HEAT: 113.0223 CYCLE: 47 TIME: 40.156 TIME LEFT: 23.48H GRAD.: 861.265 HEAT: 112.1327 CYCLE: 48 TIME: 41.301 TIME LEFT: 23.47H GRAD.: 842.480 HEAT: 111.6940 CYCLE: 49 TIME: 34.401 TIME LEFT: 23.46H GRAD.: 561.275 HEAT: 110.1306 CYCLE: 50 TIME: 59.612 TIME LEFT: 23.45H GRAD.: 205.304 HEAT: 108.4433 CYCLE: 51 TIME: 32.969 TIME LEFT: 23.44H GRAD.: 200.366 HEAT: 108.3141 CYCLE: 52 TIME: 29.212 TIME LEFT: 23.43H GRAD.: 170.823 HEAT: 107.9069 CYCLE: 53 TIME: 31.222 TIME LEFT: 23.42H GRAD.: 186.841 HEAT: 107.6056 CYCLE: 54 TIME: 27.791 TIME LEFT: 23.41H GRAD.: 195.136 HEAT: 107.1925 CYCLE: 55 TIME: 30.413 TIME LEFT: 23.40H GRAD.: 172.860 HEAT: 106.5924 CYCLE: 56 TIME: 27.761 TIME LEFT: 23.40H GRAD.: 202.160 HEAT: 105.3765 CYCLE: 57 TIME: 28.195 TIME LEFT: 23.39H GRAD.: 189.003 HEAT: 104.5476 CYCLE: 58 TIME: 45.856 TIME LEFT: 23.38H GRAD.: 244.381 HEAT: 104.4560 CYCLE: 59 TIME: 42.650 TIME LEFT: 23.36H GRAD.: 302.066 HEAT: 104.4283 CYCLE: 60 TIME: 42.660 TIME LEFT: 23.35H GRAD.: 378.695 HEAT: 104.3445 CYCLE: 61 TIME: 42.455 TIME LEFT: 23.34H GRAD.: 387.426 HEAT: 104.2461 CYCLE: 62 TIME: 38.061 TIME LEFT: 23.33H GRAD.: 436.738 HEAT: 104.1499 CYCLE: 63 TIME: 38.324 TIME LEFT: 23.32H GRAD.: 423.220 HEAT: 104.0734 CYCLE: 64 TIME: 40.075 TIME LEFT: 23.31H GRAD.: 420.902 HEAT: 104.0243 CYCLE: 65 TIME: 38.573 TIME LEFT: 23.30H GRAD.: 429.844 HEAT: 103.9309 CYCLE: 66 TIME: 40.907 TIME LEFT: 23.29H GRAD.: 437.510 HEAT: 103.8791 CYCLE: 67 TIME: 39.578 TIME LEFT: 23.28H GRAD.: 445.194 HEAT: 103.8127 CYCLE: 68 TIME: 42.104 TIME LEFT: 23.26H GRAD.: 464.813 HEAT: 103.7740 CYCLE: 69 TIME: 36.708 TIME LEFT: 23.25H GRAD.: 455.907 HEAT: 103.6004 CYCLE: 70 TIME: 41.890 TIME LEFT: 23.24H GRAD.: 461.381 HEAT: 103.5744 CYCLE: 71 TIME: 32.742 TIME LEFT: 23.23H GRAD.: 398.414 HEAT: 103.3735 CYCLE: 72 TIME: 38.469 TIME LEFT: 23.22H GRAD.: 451.377 HEAT: 103.3364 CYCLE: 73 TIME: 37.326 TIME LEFT: 23.21H GRAD.: 422.987 HEAT: 103.1978 CYCLE: 74 TIME: 38.662 TIME LEFT: 23.20H GRAD.: 449.046 HEAT: 103.1223 CYCLE: 75 TIME: 36.117 TIME LEFT: 23.19H GRAD.: 384.302 HEAT: 102.9790 CYCLE: 76 TIME: 49.403 TIME LEFT: 23.18H GRAD.: 380.455 HEAT: 102.9770 CYCLE: 77 TIME: 43.984 TIME LEFT: 23.16H GRAD.: 379.706 HEAT: 102.9665 CYCLE: 78 TIME: 38.110 TIME LEFT: 23.15H GRAD.: 371.565 HEAT: 102.9315 CYCLE: 79 TIME: 39.274 TIME LEFT: 23.14H GRAD.: 416.485 HEAT: 102.9051 CYCLE: 80 TIME: 32.766 TIME LEFT: 23.13H GRAD.: 246.553 HEAT: 102.5879 CYCLE: 81 TIME: 51.208 TIME LEFT: 23.12H GRAD.: 98.136 HEAT: 102.2221 CYCLE: 82 TIME: 54.326 TIME LEFT: 23.10H GRAD.: 119.089 HEAT: 102.0378 CYCLE: 83 TIME: 29.931 TIME LEFT: 23.10H GRAD.: 98.714 HEAT: 101.9882 CYCLE: 84 TIME: 28.537 TIME LEFT: 23.09H GRAD.: 106.950 HEAT: 101.9521 CYCLE: 85 TIME: 27.711 TIME LEFT: 23.08H GRAD.: 113.800 HEAT: 101.9232 CYCLE: 86 TIME: 28.636 TIME LEFT: 23.07H GRAD.: 106.279 HEAT: 101.8649 CYCLE: 87 TIME: 32.535 TIME LEFT: 23.06H GRAD.: 117.682 HEAT: 101.8099 CYCLE: 88 TIME: 39.333 TIME LEFT: 23.05H GRAD.: 109.257 HEAT: 101.7868 CYCLE: 89 TIME: 32.047 TIME LEFT: 23.04H GRAD.: 103.217 HEAT: 101.7646 CYCLE: 90 TIME: 32.919 TIME LEFT: 23.03H GRAD.: 93.724 HEAT: 101.7022 CYCLE: 91 TIME: 28.302 TIME LEFT: 23.03H GRAD.: 97.507 HEAT: 101.6719 CYCLE: 92 TIME: 28.643 TIME LEFT: 23.02H GRAD.: 106.361 HEAT: 101.5965 CYCLE: 93 TIME: 28.817 TIME LEFT: 23.01H GRAD.: 101.751 HEAT: 101.5477 CYCLE: 94 TIME: 28.823 TIME LEFT: 23.00H GRAD.: 123.677 HEAT: 101.4266 RESTART FILE WRITTEN, TIME LEFT: 23.00H GRAD.: 99.876 HEAT: 101.2616 CYCLE: 96 TIME: 28.691 TIME LEFT: 22.99H GRAD.: 118.362 HEAT: 101.1632 CYCLE: 97 TIME: 25.942 TIME LEFT: 22.98H GRAD.: 101.997 HEAT: 101.0347 CYCLE: 98 TIME: 22.948 TIME LEFT: 22.97H GRAD.: 88.965 HEAT: 100.9435 CYCLE: 99 TIME: 28.310 TIME LEFT: 22.97H GRAD.: 88.219 HEAT: 100.8465 CYCLE: 100 TIME: 28.403 TIME LEFT: 22.96H GRAD.: 104.583 HEAT: 100.7940 CYCLE: 101 TIME: 28.471 TIME LEFT: 22.95H GRAD.: 114.377 HEAT: 100.7569 CYCLE: 102 TIME: 55.085 TIME LEFT: 22.94H GRAD.: 89.297 HEAT: 100.6133 CYCLE: 103 TIME: 57.232 TIME LEFT: 22.92H GRAD.: 116.065 HEAT: 100.5491 CYCLE: 104 TIME: 34.809 TIME LEFT: 22.91H GRAD.: 112.184 HEAT: 100.4905 CYCLE: 105 TIME: 28.968 TIME LEFT: 22.90H GRAD.: 137.251 HEAT: 100.4808 CYCLE: 106 TIME: 36.719 TIME LEFT: 22.89H GRAD.: 120.987 HEAT: 100.4391 CYCLE: 107 TIME: 29.794 TIME LEFT: 22.88H GRAD.: 117.649 HEAT: 100.4129 CYCLE: 108 TIME: 29.810 TIME LEFT: 22.87H GRAD.: 100.477 HEAT: 100.3973 CYCLE: 109 TIME: 32.228 TIME LEFT: 22.87H GRAD.: 94.755 HEAT: 100.3864 CYCLE: 110 TIME: 33.706 TIME LEFT: 22.86H GRAD.: 90.400 HEAT: 100.3764 CYCLE: 111 TIME: 35.574 TIME LEFT: 22.85H GRAD.: 87.546 HEAT: 100.3695 CYCLE: 112 TIME: 35.610 TIME LEFT: 22.84H GRAD.: 85.732 HEAT: 100.3644 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION CYCLE: 113 TIME: 44.529 TIME LEFT: 22.82H GRAD.: 89.642 HEAT: 100.3644 CYCLE: 114 TIME: 68.667 TIME LEFT: 22.81H GRAD.: 82.234 HEAT: 100.3638 CYCLE: 115 TIME: 61.777 TIME LEFT: 22.79H GRAD.: 82.893 HEAT: 100.3611 CYCLE: 116 TIME: 61.965 TIME LEFT: 22.77H GRAD.: 87.562 HEAT: 100.3573 CYCLE: 117 TIME: 55.010 TIME LEFT: 22.76H GRAD.: 122.446 HEAT: 100.3415 CYCLE: 118 TIME: 54.543 TIME LEFT: 22.74H GRAD.: 149.864 HEAT: 100.3161 CYCLE: 119 TIME: 60.562 TIME LEFT: 22.72H GRAD.: 158.840 HEAT: 100.2740 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION SINCE COS WAS JUST RESET,THE SEARCH IS BEING ENDED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=1.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Fri Jul 18 16:49:14 1997 FINAL HEAT OF FORMATION = 100.19184 KCAL = 419.20265 KJ TOTAL ENERGY = -7554.89828 EV ELECTRONIC ENERGY = -90195.94320 EV POINT GROUP: C1 CORE-CORE REPULSION = 82641.04492 EV GRADIENT NORM = 129.22827 IONIZATION POTENTIAL = 7.69758 NO. OF FILLED LEVELS = 124 MOLECULAR WEIGHT = 704.733 SCF CALCULATIONS = 343 COMPUTATION TIME = 1 HOURS 17 MINUTES AND 54.915 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.406633 13.899411 KCAL/ANGSTROM 2 3 C BOND 1.414692 20.513745 KCAL/ANGSTROM 3 3 C ANGLE 118.908219 47.084825 KCAL/RADIAN 4 4 C BOND 1.401033 3.972400 KCAL/ANGSTROM 5 4 C ANGLE 120.503371 43.032780 KCAL/RADIAN 6 4 C DIHEDRAL 0.691348 -10.130868 KCAL/RADIAN 7 5 C BOND 1.411238 -11.290614 KCAL/ANGSTROM 8 5 C ANGLE 120.710418 7.272928 KCAL/RADIAN 9 5 C DIHEDRAL -0.547282 -13.020427 KCAL/RADIAN 10 6 C BOND 1.413829 -26.751145 KCAL/ANGSTROM 11 6 C ANGLE 119.363344 -46.803742 KCAL/RADIAN 12 6 C DIHEDRAL -0.433857 -8.466900 KCAL/RADIAN 13 7 C BOND 1.438439 -2.189892 KCAL/ANGSTROM 14 7 C ANGLE 119.699625 -26.024419 KCAL/RADIAN 15 7 C DIHEDRAL 178.593278 -3.109999 KCAL/RADIAN 16 8 C BOND 1.408633 4.165931 KCAL/ANGSTROM 17 8 C ANGLE 120.705770 -17.692400 KCAL/RADIAN 18 8 C DIHEDRAL 1.866122 1.442852 KCAL/RADIAN 19 9 C BOND 1.442918 -0.189184 KCAL/ANGSTROM 20 9 C ANGLE 119.242776 -6.503950 KCAL/RADIAN 21 9 C DIHEDRAL -0.812990 -1.305572 KCAL/RADIAN 22 10 C BOND 1.433285 -3.138677 KCAL/ANGSTROM 23 10 C ANGLE 121.218212 5.519290 KCAL/RADIAN 24 10 C DIHEDRAL 180.534685 -0.905237 KCAL/RADIAN 25 11 C BOND 1.422737 -2.085053 KCAL/ANGSTROM 26 11 C ANGLE 119.170225 3.171488 KCAL/RADIAN 27 11 C DIHEDRAL -1.237797 -0.887416 KCAL/RADIAN 28 12 C BOND 1.436058 4.179075 KCAL/ANGSTROM 29 12 C ANGLE 119.781821 -6.311266 KCAL/RADIAN 30 12 C DIHEDRAL 1.342378 0.109845 KCAL/RADIAN 31 13 C BOND 1.436326 -3.089034 KCAL/ANGSTROM 32 13 C ANGLE 120.323345 5.576655 KCAL/RADIAN 33 13 C DIHEDRAL 179.779823 -0.654096 KCAL/RADIAN 34 14 C BOND 1.404910 -4.985250 KCAL/ANGSTROM 35 14 C ANGLE 119.839979 -1.427358 KCAL/RADIAN 36 14 C DIHEDRAL 0.086843 -1.303745 KCAL/RADIAN 37 15 C BOND 1.433695 2.318840 KCAL/ANGSTROM 38 15 C ANGLE 120.007935 -4.471058 KCAL/RADIAN 39 15 C DIHEDRAL 0.291823 0.893426 KCAL/RADIAN 40 16 C BOND 1.435947 1.013009 KCAL/ANGSTROM 41 16 C ANGLE 119.528650 20.220146 KCAL/RADIAN 42 16 C DIHEDRAL 179.714740 1.775022 KCAL/RADIAN 43 17 C BOND 1.412088 -3.374521 KCAL/ANGSTROM 44 17 C ANGLE 120.077008 11.035131 KCAL/RADIAN 45 17 C DIHEDRAL -0.323625 0.589186 KCAL/RADIAN 46 18 C BOND 1.437222 -0.067193 KCAL/ANGSTROM 47 18 C ANGLE 119.978788 0.338397 KCAL/RADIAN 48 18 C DIHEDRAL 0.202354 0.180281 KCAL/RADIAN 49 19 C BOND 1.437601 -0.208358 KCAL/ANGSTROM 50 19 C ANGLE 119.657278 -42.655525 KCAL/RADIAN 51 19 C DIHEDRAL 180.563894 -2.977824 KCAL/RADIAN 52 20 C BOND 1.402203 0.637847 KCAL/ANGSTROM 53 20 C ANGLE 120.132641 -18.159815 KCAL/RADIAN 54 20 C DIHEDRAL -0.129040 -1.261082 KCAL/RADIAN 55 21 C BOND 1.428819 6.215054 KCAL/ANGSTROM 56 21 C ANGLE 120.537304 -3.156588 KCAL/RADIAN 57 21 C DIHEDRAL 0.384242 -0.064469 KCAL/RADIAN 58 22 C BOND 1.435556 3.252132 KCAL/ANGSTROM 59 22 C ANGLE 120.945579 46.877552 KCAL/RADIAN 60 22 C DIHEDRAL 179.974786 5.947298 KCAL/RADIAN 61 23 C BOND 1.412041 -5.245911 KCAL/ANGSTROM 62 23 C ANGLE 119.731675 30.421023 KCAL/RADIAN 63 23 C DIHEDRAL -1.938755 1.485466 KCAL/RADIAN 64 24 C BOND 1.431702 -2.850485 KCAL/ANGSTROM 65 24 C ANGLE 119.630829 -1.279909 KCAL/RADIAN 66 24 C DIHEDRAL 1.690805 0.760799 KCAL/RADIAN 67 25 C BOND 1.411774 0.569057 KCAL/ANGSTROM 68 25 C ANGLE 119.076795 8.015890 KCAL/RADIAN 69 25 C DIHEDRAL 178.424701 2.160175 KCAL/RADIAN 70 26 C BOND 1.382052 -2.581479 KCAL/ANGSTROM 71 26 C ANGLE 120.721165 1.056191 KCAL/RADIAN 72 26 C DIHEDRAL 0.713151 3.840566 KCAL/RADIAN 73 27 C BOND 1.405782 -5.054269 KCAL/ANGSTROM 74 27 C ANGLE 121.084263 -0.674662 KCAL/RADIAN 75 27 C DIHEDRAL -0.760099 1.514379 KCAL/RADIAN 76 28 C BOND 1.414379 -2.571625 KCAL/ANGSTROM 77 28 C ANGLE 122.059200 -0.500590 KCAL/RADIAN 78 28 C DIHEDRAL 180.434617 -0.472020 KCAL/RADIAN 79 29 C BOND 1.510863 -0.936466 KCAL/ANGSTROM 80 29 C ANGLE 119.950587 -14.962893 KCAL/RADIAN 81 29 C DIHEDRAL -4.821244 -4.023121 KCAL/RADIAN 82 30 C BOND 1.558274 -0.487038 KCAL/ANGSTROM 83 30 C ANGLE 118.073637 3.097681 KCAL/RADIAN 84 30 C DIHEDRAL 8.868736 -2.535600 KCAL/RADIAN 85 31 C BOND 1.403759 0.122264 KCAL/ANGSTROM 86 31 C ANGLE 120.194867 -8.878000 KCAL/RADIAN 87 31 C DIHEDRAL -0.669169 -0.864394 KCAL/RADIAN 88 32 C BOND 1.407912 0.097249 KCAL/ANGSTROM 89 32 C ANGLE 119.085069 -3.035227 KCAL/RADIAN 90 32 C DIHEDRAL -0.200763 -0.240708 KCAL/RADIAN 91 33 C BOND 1.411269 -0.232599 KCAL/ANGSTROM 92 33 C ANGLE 119.619488 1.123236 KCAL/RADIAN 93 33 C DIHEDRAL 178.892551 -0.984354 KCAL/RADIAN 94 34 C BOND 1.436834 -0.217996 KCAL/ANGSTROM 95 34 C ANGLE 119.097067 1.493600 KCAL/RADIAN 96 34 C DIHEDRAL 0.989761 0.607664 KCAL/RADIAN 97 35 C BOND 1.356091 -0.694446 KCAL/ANGSTROM 98 35 C ANGLE 121.065109 0.367120 KCAL/RADIAN 99 35 C DIHEDRAL -1.113176 -0.497946 KCAL/RADIAN 100 36 C BOND 1.418553 -0.855061 KCAL/ANGSTROM 101 36 C ANGLE 119.833506 -7.101638 KCAL/RADIAN 102 36 C DIHEDRAL 0.455667 0.962359 KCAL/RADIAN 103 37 C BOND 1.392673 1.650326 KCAL/ANGSTROM 104 37 C ANGLE 119.740647 -3.101120 KCAL/RADIAN 105 37 C DIHEDRAL -0.918689 -0.471204 KCAL/RADIAN 106 38 C BOND 1.416058 0.355014 KCAL/ANGSTROM 107 38 C ANGLE 119.912956 2.759303 KCAL/RADIAN 108 38 C DIHEDRAL 180.228062 0.637758 KCAL/RADIAN 109 39 C BOND 1.442783 -0.663535 KCAL/ANGSTROM 110 39 C ANGLE 118.882119 3.293371 KCAL/RADIAN 111 39 C DIHEDRAL -0.007827 0.541394 KCAL/RADIAN 112 40 C BOND 1.352787 -0.114344 KCAL/ANGSTROM 113 40 C ANGLE 121.114940 -0.406044 KCAL/RADIAN 114 40 C DIHEDRAL 0.349053 0.470326 KCAL/RADIAN 115 41 C BOND 1.412553 0.532044 KCAL/ANGSTROM 116 41 C ANGLE 119.725732 -4.872411 KCAL/RADIAN 117 41 C DIHEDRAL -0.125437 0.157693 KCAL/RADIAN 118 42 C BOND 1.401822 1.011915 KCAL/ANGSTROM 119 42 C ANGLE 119.888508 -0.877950 KCAL/RADIAN 120 42 C DIHEDRAL -0.016933 -0.724437 KCAL/RADIAN 121 43 C BOND 1.410435 0.136329 KCAL/ANGSTROM 122 43 C ANGLE 119.738985 -1.421110 KCAL/RADIAN 123 43 C DIHEDRAL 180.163943 -0.854534 KCAL/RADIAN 124 44 C BOND 1.439842 1.256665 KCAL/ANGSTROM 125 44 C ANGLE 118.938971 2.200465 KCAL/RADIAN 126 44 C DIHEDRAL -0.598340 -1.331684 KCAL/RADIAN 127 45 C BOND 1.354944 -0.879455 KCAL/ANGSTROM 128 45 C ANGLE 121.189946 0.430415 KCAL/RADIAN 129 45 C DIHEDRAL 0.571015 -0.481219 KCAL/RADIAN 130 46 C BOND 1.420386 2.330507 KCAL/ANGSTROM 131 46 C ANGLE 118.486864 -3.967126 KCAL/RADIAN 132 46 C DIHEDRAL -0.650456 -0.885815 KCAL/RADIAN 133 47 C BOND 1.391771 -1.377017 KCAL/ANGSTROM 134 47 C ANGLE 120.822182 3.488173 KCAL/RADIAN 135 47 C DIHEDRAL 0.565538 0.560716 KCAL/RADIAN 136 48 C BOND 1.416170 -0.240145 KCAL/ANGSTROM 137 48 C ANGLE 119.691354 3.298690 KCAL/RADIAN 138 48 C DIHEDRAL 180.104384 0.973269 KCAL/RADIAN 139 49 C BOND 1.440786 -3.715380 KCAL/ANGSTROM 140 49 C ANGLE 118.622486 0.177484 KCAL/RADIAN 141 49 C DIHEDRAL 0.027519 0.528925 KCAL/RADIAN 142 50 C BOND 1.353142 0.572683 KCAL/ANGSTROM 143 50 C ANGLE 121.491313 -0.459252 KCAL/RADIAN 144 50 C DIHEDRAL -0.675705 -0.237523 KCAL/RADIAN 145 51 C BOND 1.412200 1.999006 KCAL/ANGSTROM 146 51 C ANGLE 119.234643 -23.358531 KCAL/RADIAN 147 51 C DIHEDRAL -1.751075 -0.095857 KCAL/RADIAN 148 52 C BOND 1.403553 2.342061 KCAL/ANGSTROM 149 52 C ANGLE 120.599493 -3.337200 KCAL/RADIAN 150 52 C DIHEDRAL 1.433146 -0.202994 KCAL/RADIAN 151 53 C BOND 1.441026 3.904843 KCAL/ANGSTROM 152 53 C ANGLE 118.370923 6.414652 KCAL/RADIAN 153 53 C DIHEDRAL 182.116511 3.133174 KCAL/RADIAN 154 54 C BOND 1.356627 -1.692234 KCAL/ANGSTROM 155 54 C ANGLE 120.632580 0.358948 KCAL/RADIAN 156 54 C DIHEDRAL -0.330419 1.307539 KCAL/RADIAN 157 55 H BOND 1.098088 -0.036987 KCAL/ANGSTROM 158 55 H ANGLE 119.008594 0.233783 KCAL/RADIAN 159 55 H DIHEDRAL 179.580482 0.158786 KCAL/RADIAN 160 56 H BOND 1.114341 0.159759 KCAL/ANGSTROM 161 56 H ANGLE 108.430534 0.601539 KCAL/RADIAN 162 56 H DIHEDRAL 236.321226 -3.570280 KCAL/RADIAN 163 57 H BOND 1.115597 0.048078 KCAL/ANGSTROM 164 57 H ANGLE 107.291413 0.055930 KCAL/RADIAN 165 57 H DIHEDRAL 238.144055 -0.237883 KCAL/RADIAN 166 58 H BOND 1.097593 -0.074454 KCAL/ANGSTROM 167 58 H ANGLE 120.225102 0.211503 KCAL/RADIAN 168 58 H DIHEDRAL 179.200824 0.060574 KCAL/RADIAN 169 59 H BOND 1.096442 0.145541 KCAL/ANGSTROM 170 59 H ANGLE 118.019321 -0.221918 KCAL/RADIAN 171 59 H DIHEDRAL 179.876521 -0.041803 KCAL/RADIAN 172 60 H BOND 1.096278 0.001522 KCAL/ANGSTROM 173 60 H ANGLE 120.824734 0.002636 KCAL/RADIAN 174 60 H DIHEDRAL 179.722314 0.031944 KCAL/RADIAN 175 61 H BOND 1.097222 -0.020754 KCAL/ANGSTROM 176 61 H ANGLE 119.380724 -0.113050 KCAL/RADIAN 177 61 H DIHEDRAL 179.832691 -0.233075 KCAL/RADIAN 178 62 H BOND 1.096477 0.124279 KCAL/ANGSTROM 179 62 H ANGLE 117.701906 0.036091 KCAL/RADIAN 180 62 H DIHEDRAL 179.843927 0.042398 KCAL/RADIAN 181 63 H BOND 1.096217 0.039090 KCAL/ANGSTROM 182 63 H ANGLE 120.828632 -0.306717 KCAL/RADIAN 183 63 H DIHEDRAL 180.113122 -0.075094 KCAL/RADIAN 184 64 H BOND 1.097183 0.005506 KCAL/ANGSTROM 185 64 H ANGLE 119.706459 -0.179959 KCAL/RADIAN 186 64 H DIHEDRAL 180.271561 0.010078 KCAL/RADIAN 187 65 H BOND 1.096446 0.106912 KCAL/ANGSTROM 188 65 H ANGLE 117.902891 0.026340 KCAL/RADIAN 189 65 H DIHEDRAL 179.865251 -0.121577 KCAL/RADIAN 190 66 H BOND 1.096214 0.036270 KCAL/ANGSTROM 191 66 H ANGLE 120.817929 -0.138460 KCAL/RADIAN 192 66 H DIHEDRAL 179.934704 -0.040235 KCAL/RADIAN 193 67 H BOND 1.097350 0.254299 KCAL/ANGSTROM 194 67 H ANGLE 119.565176 0.079027 KCAL/RADIAN 195 67 H DIHEDRAL 180.063829 0.065156 KCAL/RADIAN 196 68 H BOND 1.096476 0.093677 KCAL/ANGSTROM 197 68 H ANGLE 117.779447 0.017476 KCAL/RADIAN 198 68 H DIHEDRAL 180.281877 0.018895 KCAL/RADIAN 199 69 H BOND 1.096205 -0.126562 KCAL/ANGSTROM 200 69 H ANGLE 120.840606 0.167539 KCAL/RADIAN 201 69 H DIHEDRAL 179.679049 -0.036696 KCAL/RADIAN 202 70 H BOND 1.096530 -0.401121 KCAL/ANGSTROM 203 70 H ANGLE 119.900286 -0.392490 KCAL/RADIAN 204 70 H DIHEDRAL 179.843590 -0.075052 KCAL/RADIAN 205 71 H BOND 1.096022 0.118607 KCAL/ANGSTROM 206 71 H ANGLE 118.487104 0.383302 KCAL/RADIAN 207 71 H DIHEDRAL 179.849729 0.083645 KCAL/RADIAN 208 72 H BOND 1.096511 0.007236 KCAL/ANGSTROM 209 72 H ANGLE 120.803136 0.291576 KCAL/RADIAN 210 72 H DIHEDRAL 179.686697 -0.149116 KCAL/RADIAN 211 73 F BOND 2.352082 0.068755 KCAL/ANGSTROM 212 73 F ANGLE 33.275679 -2.840344 KCAL/RADIAN 213 73 F DIHEDRAL 125.617091 -0.646525 KCAL/RADIAN 214 74 F BOND 1.369804 0.041067 KCAL/ANGSTROM 215 74 F ANGLE 109.749593 -1.819705 KCAL/RADIAN 216 74 F DIHEDRAL 129.982924 -0.362711 KCAL/RADIAN ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.40663 * 1 3 C 1.41469 * 118.90822 * 2 1 4 C 1.40103 * 120.50337 * 0.69135 * 3 2 1 5 C 1.41124 * 120.71042 * -0.54728 * 4 3 2 6 C 1.41383 * 119.36334 * -0.43386 * 5 4 3 7 C 1.43844 * 119.69963 * 178.59328 * 1 2 3 8 C 1.40863 * 120.70577 * 1.86612 * 7 1 2 9 C 1.44292 * 119.24278 * -0.81299 * 8 7 1 10 C 1.43329 * 121.21821 * -179.46531 * 2 3 4 11 C 1.42274 * 119.17022 * -1.23780 * 10 2 3 12 C 1.43606 * 119.78182 * 1.34238 * 11 10 2 13 C 1.43633 * 120.32334 * 179.77982 * 3 4 5 14 C 1.40491 * 119.83998 * 0.08684 * 13 3 4 15 C 1.43370 * 120.00793 * 0.29182 * 14 13 3 16 C 1.43595 * 119.52865 * 179.71474 * 4 5 6 17 C 1.41209 * 120.07701 * -0.32363 * 16 4 5 18 C 1.43722 * 119.97879 * 0.20235 * 17 16 4 19 C 1.43760 * 119.65728 * -179.43611 * 5 6 1 20 C 1.40220 * 120.13264 * -0.12904 * 19 5 6 21 C 1.42882 * 120.53730 * 0.38424 * 20 19 5 22 C 1.43556 * 120.94558 * 179.97479 * 6 1 2 23 C 1.41204 * 119.73167 * -1.93875 * 22 6 1 24 C 1.43170 * 119.63083 * 1.69081 * 23 22 6 25 C 1.41177 * 119.07680 * 178.42470 * 8 7 1 26 C 1.38205 * 120.72116 * 0.71315 * 25 8 7 27 C 1.40578 * 121.08426 * -0.76010 * 26 25 8 28 C 1.41438 * 122.05920 * -179.56538 * 9 8 7 29 C 1.51086 * 119.95059 * -4.82124 * 28 9 8 30 C 1.55827 * 118.07364 * 8.86874 * 29 28 9 31 C 1.40376 * 120.19487 * -0.66917 * 11 10 9 32 C 1.40791 * 119.08507 * -0.20076 * 31 11 10 33 C 1.41127 * 119.61949 * 178.89255 * 12 11 10 34 C 1.43683 * 119.09707 * 0.98976 * 33 12 11 35 C 1.35609 * 121.06511 * -1.11318 * 34 33 12 36 C 1.41855 * 119.83351 * 0.45567 * 14 13 12 37 C 1.39267 * 119.74065 * -0.91869 * 36 14 13 38 C 1.41606 * 119.91296 * -179.77194 * 15 14 13 39 C 1.44278 * 118.88212 * -0.00783 * 38 15 14 40 C 1.35279 * 121.11494 * 0.34905 * 39 38 15 41 C 1.41255 * 119.72573 * -0.12544 * 17 16 15 42 C 1.40182 * 119.88851 * -0.01693 * 41 17 16 43 C 1.41044 * 119.73899 * -179.83606 * 18 17 16 44 C 1.43984 * 118.93897 * -0.59834 * 43 18 17 45 C 1.35494 * 121.18995 * 0.57102 * 44 43 18 46 C 1.42039 * 118.48686 * -0.65046 * 20 19 18 47 C 1.39177 * 120.82218 * 0.56554 * 46 20 19 48 C 1.41617 * 119.69135 * -179.89562 * 21 20 19 49 C 1.44079 * 118.62249 * 0.02752 * 48 21 20 50 C 1.35314 * 121.49131 * -0.67570 * 49 48 21 51 C 1.41220 * 119.23464 * -1.75107 * 23 22 21 52 C 1.40355 * 120.59949 * 1.43315 * 51 23 22 53 C 1.44103 * 118.37092 * -177.88349 * 51 23 22 54 C 1.35663 * 120.63258 * -0.33042 * 53 51 23 55 H 1.09809 * 119.00859 * 179.58048 * 26 27 25 56 H 1.11434 * 108.43053 * -123.67877 * 30 25 29 57 H 1.11560 * 107.29141 * -121.85594 * 29 30 28 58 H 1.09759 * 120.22510 * 179.20082 * 32 28 31 59 H 1.09644 * 118.01932 * 179.87652 * 35 31 34 60 H 1.09628 * 120.82473 * 179.72231 * 34 35 33 61 H 1.09722 * 119.38072 * 179.83269 * 37 33 36 62 H 1.09648 * 117.70191 * 179.84393 * 40 36 39 63 H 1.09622 * 120.82863 * -179.88688 * 39 40 38 64 H 1.09718 * 119.70646 * -179.72844 * 42 38 41 65 H 1.09645 * 117.90289 * 179.86525 * 45 41 44 66 H 1.09621 * 120.81793 * 179.93470 * 44 45 43 67 H 1.09735 * 119.56518 * -179.93617 * 47 43 46 68 H 1.09648 * 117.77945 * -179.71812 * 50 46 49 69 H 1.09621 * 120.84061 * 179.67905 * 49 50 48 70 H 1.09653 * 119.90029 * 179.84359 * 52 48 51 71 H 1.09602 * 118.48710 * 179.84973 * 53 51 54 72 H 1.09651 * 120.80314 * 179.68670 * 54 53 27 73 F 2.35208 * 33.27568 * 125.61709 * 28 29 30 74 F 1.36980 * 109.74959 * 129.98292 * 30 25 8 MOLECULAR POINT GROUP : C1 EIGENVALUES -45.01991 -42.86438 -42.79858 -40.19522 -40.13726 -39.28289 -37.49919 -36.92121 -35.65964 -35.46430 -34.32709 -34.30222 -32.07057 -31.80206 -31.72949 -31.20310 -31.15564 -29.44009 -28.44582 -28.42708 -27.98983 -27.93415 -27.74991 -26.44844 -26.24910 -25.78765 -25.41635 -24.73948 -23.74169 -23.49835 -23.26741 -22.89206 -22.66049 -22.64817 -22.37410 -22.03480 -21.22186 -20.73737 -20.58635 -20.50382 -20.43963 -20.17956 -19.83037 -19.55099 -19.49741 -19.36245 -18.69196 -18.37125 -18.31770 -18.08388 -17.98612 -17.84085 -17.83144 -17.80136 -17.73131 -17.63599 -17.33653 -17.23306 -16.97163 -16.88235 -16.46374 -16.43768 -16.26025 -16.19518 -16.12598 -16.07772 -15.85888 -15.79614 -15.69683 -15.63353 -15.50965 -15.44561 -15.29698 -15.24599 -15.13798 -15.12567 -15.09394 -14.95625 -14.89082 -14.85806 -14.49462 -14.46035 -14.33596 -14.32721 -14.22966 -14.10154 -14.00862 -13.96175 -13.84436 -13.72797 -13.69182 -13.63690 -13.55746 -13.49898 -13.39217 -13.35525 -13.05310 -12.86862 -12.78494 -12.70182 -12.61454 -12.51346 -12.44919 -12.37621 -12.33386 -12.11387 -11.94778 -11.92826 -11.67137 -11.43746 -11.07548 -10.97496 -10.73029 -10.37506 -10.19600 -9.90594 -9.89113 -9.82380 -9.27614 -9.24979 -8.88609 -8.88317 -7.91074 -7.69758 -2.01846 -1.81195 -0.90399 -0.88250 -0.70136 -0.59998 -0.14789 -0.07302 -0.04394 0.17158 0.30550 0.59253 0.77852 0.88448 1.10552 1.31516 1.60306 1.77365 1.95540 2.04445 2.05866 2.33762 2.39868 2.51562 2.53259 2.57898 2.58444 2.61063 2.63706 2.64567 2.66005 2.67469 2.71581 2.73678 2.76256 2.76702 2.79431 2.79919 2.80587 2.85714 2.93572 2.97354 2.98789 3.00243 3.10877 3.12013 3.14709 3.18971 3.19733 3.20107 3.27464 3.29538 3.32976 3.35219 3.38094 3.39458 3.46803 3.47186 3.57269 3.58768 3.63726 3.64444 3.66021 3.67389 3.69760 3.82029 3.89047 3.90990 3.99121 4.11756 4.16556 4.20702 4.23914 4.25266 4.29055 4.33813 4.38664 4.46127 4.50790 4.53543 4.55134 4.56859 4.58589 4.62187 4.65189 4.70040 4.70450 4.78759 4.88097 4.89774 4.93640 4.98663 5.03436 5.05792 5.09926 5.10886 5.19869 5.30149 5.36102 5.43442 5.46012 5.47833 5.57033 5.59240 5.63249 5.71457 5.80169 5.90328 5.95855 5.96428 6.01936 6.03030 6.20297 6.25731 6.26530 6.31233 6.46136 6.50127 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.003268 4.0033 2 C -0.003596 4.0036 3 C -0.000312 4.0003 4 C 0.000871 3.9991 5 C -0.002146 4.0021 6 C -0.002183 4.0022 7 C -0.003837 4.0038 8 C 0.011957 3.9880 9 C 0.010184 3.9898 10 C -0.002768 4.0028 11 C 0.001290 3.9987 12 C -0.007668 4.0077 13 C -0.004221 4.0042 14 C -0.005373 4.0054 15 C -0.004918 4.0049 16 C -0.006314 4.0063 17 C -0.004355 4.0044 18 C -0.004660 4.0047 19 C -0.005321 4.0053 20 C -0.004303 4.0043 21 C -0.003687 4.0037 22 C -0.003087 4.0031 23 C -0.009342 4.0093 24 C 0.001387 3.9986 25 C -0.110228 4.1102 26 C -0.058026 4.0580 27 C -0.033208 4.0332 28 C -0.108688 4.1087 29 C 0.107324 3.8927 30 C 0.111887 3.8881 31 C -0.033105 4.0331 32 C -0.053383 4.0534 33 C -0.029730 4.0297 34 C -0.082321 4.0823 35 C -0.083528 4.0835 36 C -0.028406 4.0284 37 C -0.071119 4.0711 38 C -0.030923 4.0309 39 C -0.082947 4.0829 40 C -0.085939 4.0859 41 C -0.030426 4.0304 42 C -0.069660 4.0697 43 C -0.031144 4.0311 44 C -0.084311 4.0843 45 C -0.084564 4.0846 46 C -0.032086 4.0321 47 C -0.068522 4.0685 48 C -0.026989 4.0270 49 C -0.085989 4.0860 50 C -0.083843 4.0838 51 C -0.027883 4.0279 52 C -0.070808 4.0708 53 C -0.084091 4.0841 54 C -0.083613 4.0836 55 H 0.116294 0.8837 56 H 0.068957 0.9310 57 H 0.062665 0.9373 58 H 0.115658 0.8843 59 H 0.108097 0.8919 60 H 0.107116 0.8929 61 H 0.109686 0.8903 62 H 0.105692 0.8943 63 H 0.106482 0.8935 64 H 0.109419 0.8906 65 H 0.105857 0.8941 66 H 0.106222 0.8938 67 H 0.109978 0.8900 68 H 0.105205 0.8948 69 H 0.105998 0.8940 70 H 0.110575 0.8894 71 H 0.107863 0.8921 72 H 0.107336 0.8927 73 F -0.137950 7.1380 74 F -0.139212 7.1392 DIPOLE X Y Z TOTAL POINT-CHG. 0.109 2.561 -1.982 3.241 HYBRID 0.022 0.192 -0.303 0.359 SUM 0.131 2.753 -2.286 3.580 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4066 0.0000 0.0000 3 C 2.0905 1.2384 0.0000 4 C 1.3776 2.4444 0.0146 5 C -0.0336 2.4475 0.0179 6 C -0.7296 1.2170 -0.0030 7 C -0.7127 -1.2491 -0.0307 8 C -0.0176 -2.4742 -0.0213 9 C 1.4251 -2.4660 0.0017 10 C 2.1205 -1.2428 -0.0034 11 C 3.5428 -1.2255 -0.0336 12 C 4.2411 0.0294 -0.0310 13 C 3.5268 1.2451 -0.0081 14 C 4.2203 2.4668 0.0006 15 C 3.4945 3.7031 0.0237 16 C 2.0881 3.6922 0.0295 17 C 1.3763 4.9118 0.0405 18 C -0.0609 4.9045 0.0411 19 C -0.7708 3.6817 0.0272 20 C -2.1728 3.6642 0.0130 21 C -2.8833 2.4247 -0.0027 22 C -2.1651 1.2171 -0.0035 23 C -2.8655 -0.0084 -0.0425 24 C -2.1364 -1.2405 -0.0445 25 C -0.7522 -3.6799 -0.0183 26 C -2.1340 -3.6647 -0.0392 27 C -2.8465 -2.4529 -0.0480 28 C 2.1828 -3.6603 0.0030 29 C 1.4838 -4.9969 0.0899 30 C -0.0691 -5.0219 -0.0358 31 C 4.2635 -2.4301 -0.0444 32 C 3.5595 -3.6491 -0.0207 33 C 5.6523 0.0424 -0.0373 34 C 6.3624 -1.2063 -0.0679 35 C 5.6987 -2.3889 -0.0681 36 C 5.6386 2.4735 -0.0236 37 C 6.3350 1.2675 -0.0364 38 C 4.1955 4.9335 0.0274 39 C 5.6380 4.9138 0.0079 40 C 6.3209 3.7463 -0.0208 41 C 2.0827 6.1350 0.0482 42 C 3.4846 6.1321 0.0453 43 C -0.7667 6.1256 0.0485 44 C -0.0245 7.3592 0.0686 45 C 1.3305 7.3630 0.0687 46 C -2.8659 4.9040 0.0269 47 C -2.1706 6.1095 0.0423 48 C -4.2994 2.4280 -0.0192 49 C -4.9866 3.6943 -0.0203 50 C -4.3100 4.8658 0.0076 51 C -4.2776 0.0040 -0.0424 52 C -4.9815 1.2182 -0.0342 53 C -4.9734 -1.2579 -0.0358 54 C -4.2850 -2.4269 -0.0365 55 H -2.6918 -4.6105 -0.0422 56 H -0.3596 -5.5528 -0.9715 57 H 1.8925 -5.6475 -0.7189 58 H 4.1200 -4.5926 -0.0080 59 H 6.2411 -3.3416 -0.0842 60 H 7.4581 -1.1771 -0.0866 61 H 7.4322 1.2723 -0.0431 62 H 7.4171 3.7371 -0.0401 63 H 6.1669 5.8739 0.0151 64 H 4.0269 7.0859 0.0527 65 H 1.8888 8.3065 0.0868 66 H -0.5887 8.2989 0.0849 67 H -2.7230 7.0577 0.0485 68 H -4.8466 5.8220 0.0115 69 H -6.0826 3.6787 -0.0393 70 H -6.0780 1.2090 -0.0371 71 H -6.0694 -1.2506 -0.0275 72 H -4.8115 -3.3886 -0.0232 73 F 1.8505 -5.6284 1.2474 74 F -0.5837 -5.8161 0.9545 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15404 0.92545 0.92207 1.00170 1.15178 0.92486 0.92424 1.00272 1.15087 0.92391 0.92470 1.00083 1.14970 0.92465 0.92420 1.00058 1.15468 0.92446 0.92523 0.99778 1.15496 0.92242 0.92409 1.00071 1.15605 0.92357 0.92393 1.00029 1.14967 0.91729 0.92169 0.99939 1.15104 0.91885 0.92246 0.99747 1.15405 0.92498 0.92327 1.00047 1.15549 0.92358 0.92816 0.99148 1.15389 0.92946 0.92279 1.00153 1.15162 0.92358 0.92729 1.00173 1.15445 0.92934 0.92415 0.99744 1.15373 0.92538 0.92699 0.99881 1.15273 0.92633 0.92468 1.00257 1.15493 0.92335 0.92793 0.99814 1.15491 0.92352 0.92789 0.99835 1.15207 0.92730 0.92282 1.00314 1.15265 0.92532 0.92802 0.99832 1.15181 0.92955 0.92271 0.99962 1.15193 0.92234 0.92814 1.00068 1.15406 0.92918 0.92450 1.00160 1.15478 0.92323 0.92841 0.99219 1.18074 0.95019 0.93984 1.03945 1.17482 0.93364 0.97012 0.97944 1.16104 0.93808 0.93321 1.00088 1.18037 0.94921 0.93836 1.04074 1.16761 0.92364 0.91530 0.88613 1.16637 0.91163 0.89088 0.91922 1.16025 0.93842 0.93245 1.00199 1.17312 0.93216 0.96849 0.97962 1.16052 0.93010 0.93932 0.99979 1.17812 0.98034 0.92713 0.99672 1.17763 0.93149 0.97536 0.99905 1.16124 0.92910 0.93877 0.99930 1.17642 0.97996 0.92016 0.99458 1.16069 0.93637 0.93218 1.00169 1.17829 0.93128 0.97483 0.99855 1.17868 0.98021 0.92656 1.00049 1.16117 0.93621 0.93190 1.00114 1.17640 0.93395 0.96553 0.99379 1.16157 0.93659 0.93274 1.00025 1.17802 0.94810 0.95845 0.99974 1.17841 0.94793 0.95917 0.99906 1.16176 0.93641 0.93192 1.00200 1.17608 0.93459 0.96382 0.99403 1.15897 0.92906 0.93991 0.99906 1.17769 0.98018 0.92629 1.00183 1.17925 0.93294 0.97438 0.99728 1.16155 0.92852 0.93889 0.99893 1.17568 0.97977 0.92024 0.99511 1.17963 0.98025 0.92715 0.99706 1.17841 0.93044 0.97639 0.99837 0.88371 0.93104 0.93733 0.88434 0.89190 0.89288 0.89031 0.89431 0.89352 0.89058 0.89414 0.89378 0.89002 0.89480 0.89400 0.88942 0.89214 0.89266 1.78248 1.93733 1.84964 1.56850 1.78336 1.89503 1.77472 1.68610 TOTAL CPU TIME: 4675.05 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM