******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Fri Oct 24 14:04:19 1997 * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * UHF - UNRESTRICTED HARTREE-FOCK CALCULATION * 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 * SHIFT - A DAMPING FACTOR OF 2.00 DEFINED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .100 * PULAY - PULAY'S METHOD TO BE USED IN SCF ***********************************************************************080BY080 T=1.0D NOINTER GNORM=0.1 PM3 GEO-OK UHF PULAY SHIFT=2 Graphite F 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 H 1.09441 * 120.00000 * 180.00000 * 8 7 9 26 H 1.09441 * 120.00000 * 180.00000 * 9 8 10 27 H 1.09441 * 120.00000 * 180.00000 * 11 10 12 28 H 1.09441 * 120.00000 * 180.00000 * 12 11 13 29 H 1.09441 * 120.00000 * 180.00000 * 14 13 15 30 H 1.09441 * 120.00000 * 180.00000 * 15 14 16 31 H 1.09441 * 120.00000 * 180.00000 * 17 16 18 32 H 1.09441 * 120.00000 * 180.00000 * 18 17 19 33 H 1.09441 * 120.00000 * 180.00000 * 20 19 21 34 H 1.09441 * 120.00000 * 180.00000 * 21 20 22 35 H 1.09441 * 120.00000 * 180.00000 * 23 22 24 36 H 1.09441 * 120.00000 * 180.00000 * 24 23 7 37 F 1.50000 * 90.00000 * 90.00000 * 8 7 1 38 F 1.50000 * 90.00000 * 90.00000 * 9 8 7 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 H -0.5472 -3.4041 0.0000 26 H 1.9654 -3.4041 0.0000 27 H 4.0926 -2.1759 0.0000 28 H 5.3489 0.0000 0.0000 29 H 5.3489 2.4563 0.0000 30 H 4.0926 4.6323 0.0000 31 H 1.9654 5.8604 0.0000 32 H -0.5472 5.8604 0.0000 33 H -2.6744 4.6323 0.0000 34 H -3.9307 2.4563 0.0000 35 H -3.9307 0.0000 0.0000 36 H -2.6744 -2.1759 0.0000 37 F 0.0000 -2.4563 1.5000 38 F 1.4182 -2.4563 1.5000 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 UHF CALCULATION, NO. OF ALPHA ELECTRONS = 61 NO. OF BETA ELECTRONS = 61 CYCLE: 1 TIME: 13.177 TIME LEFT: 23.99H GRAD.: 1221.684 HEAT: 171.6055 CYCLE: 2 TIME: 18.805 TIME LEFT: 23.99H GRAD.: 842.288 HEAT: 96.24374 CYCLE: 3 TIME: 32.395 TIME LEFT: 23.98H GRAD.: 904.465 HEAT: 88.66158 CYCLE: 167 TIME: 2.963 TIME LEFT: 23.73H GRAD.: 0.104 HEAT:-13.89401 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=0.1 PM3 GEO-OK UHF PULAY SHIFT=2 Graphite F symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Fri Oct 24 14:27:03 1997 FINAL HEAT OF FORMATION = -13.89401 KCAL = -58.13256 KJ TOTAL ENERGY = -3908.63713 EV ELECTRONIC ENERGY = -29967.41100 EV POINT GROUP: C1 CORE-CORE REPULSION = 26058.77388 EV IONIZATION POTENTIAL = 8.81026 NO. OF ALPHA ELECTRONS = 61 NO. OF BETA ELECTRONS = 61 MOLECULAR WEIGHT = 338.356 SCF CALCULATIONS = 296 COMPUTATION TIME = 16 MINUTES AND 7.328 SECONDS 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 1.43892 * 1 3 C 1.42134 * 119.50428 * 2 1 4 C 1.42640 * 120.35572 * -4.23018 * 3 2 1 5 C 1.42227 * 119.97816 * 0.29602 * 4 3 2 6 C 1.42607 * 119.91624 * 2.06272 * 5 4 3 7 C 1.40763 * 121.01307 * -172.91036 * 1 2 3 8 C 1.50885 * 120.10008 * 5.28885 * 7 1 2 9 C 1.56220 * 111.26884 * -31.26276 * 8 7 1 10 C 1.41030 * 119.43729 * 175.01031 * 2 3 4 11 C 1.40238 * 119.96174 * 4.80068 * 10 2 3 12 C 1.39091 * 120.75784 * -1.95744 * 11 10 2 13 C 1.42032 * 119.62718 * 179.45777 * 3 4 5 14 C 1.42513 * 119.27780 * 1.05965 * 13 3 4 15 C 1.37819 * 120.90959 * -1.15587 * 14 13 3 16 C 1.41808 * 119.90757 * -178.45112 * 4 5 6 17 C 1.41985 * 119.21626 * -0.58119 * 16 4 5 18 C 1.38170 * 120.86215 * 0.05809 * 17 16 4 19 C 1.41793 * 120.10798 * -179.53396 * 5 6 1 20 C 1.42329 * 119.19927 * -0.69502 * 19 5 6 21 C 1.37805 * 120.85853 * 1.09585 * 20 19 5 22 C 1.42047 * 120.03982 * 177.66128 * 6 1 2 23 C 1.41301 * 119.20747 * 1.20872 * 22 6 1 24 C 1.39086 * 120.40575 * 1.45253 * 23 22 6 25 H 1.11428 * 110.39710 * -121.23034 * 8 7 9 26 H 1.11471 * 108.58660 * -119.28271 * 9 8 10 27 H 1.09643 * 119.88635 * -179.84917 * 11 10 12 28 H 1.09582 * 120.05471 * -179.16438 * 12 11 13 29 H 1.09593 * 118.71139 * -179.76674 * 14 13 15 30 H 1.09596 * 120.34513 * -179.88871 * 15 14 16 31 H 1.09596 * 118.91004 * -179.93939 * 17 16 18 32 H 1.09591 * 120.25075 * 179.77013 * 18 17 19 33 H 1.09596 * 118.80917 * 179.66934 * 20 19 21 34 H 1.09593 * 120.37237 * 179.65020 * 21 20 22 35 H 1.09574 * 119.43663 * 179.03542 * 23 22 24 36 H 1.09630 * 119.81579 * 179.47295 * 24 23 7 37 F 1.36566 * 110.65788 * 91.86040 * 8 7 1 38 F 1.36491 * 109.00129 * 170.68732 * 9 8 7 MOLECULAR POINT GROUP : C1 ALPHA EIGENVALUES -43.58033 -39.65819 -39.62526 -35.27974 -35.07307 -33.57091 -31.46439 -29.87618 -28.71582 -28.26258 -26.96992 -26.67689 -24.80588 -23.25271 -22.69330 -22.65979 -22.35433 -21.42329 -20.75610 -19.29394 -19.17837 -18.98521 -18.82237 -18.71697 -18.61893 -18.26059 -17.59730 -17.43981 -17.35286 -17.00897 -16.67270 -16.33713 -16.07078 -15.97868 -15.62520 -15.31591 -15.20298 -15.03496 -14.96182 -14.91645 -14.70031 -14.41770 -14.09053 -13.79435 -13.63201 -13.43015 -13.27176 -13.19234 -13.13221 -12.96364 -12.72246 -12.21610 -12.11816 -11.90116 -11.78120 -11.14359 -10.22091 -10.17398 -10.07121 -9.27965 -8.81026 -0.95548 -0.47499 0.17126 0.21692 0.28471 0.99972 1.47281 1.55552 2.02264 2.28659 2.47557 2.50978 2.64467 2.70115 2.75170 2.77011 2.85333 2.89504 2.92915 2.96399 3.07461 3.19658 3.26936 3.34319 3.35413 3.39663 3.45030 3.49859 3.56101 3.73482 3.78373 3.80346 3.98648 4.12498 4.15898 4.29280 4.42611 4.58065 4.59192 4.69672 4.70610 4.73038 4.73952 5.03273 5.11045 5.28931 5.33939 5.41340 5.43575 5.73041 5.89995 5.90942 6.01376 6.32191 6.36108 BETA EIGENVALUES -43.58145 -39.68265 -39.60147 -35.28870 -35.06456 -33.57037 -31.46470 -29.87692 -28.71939 -28.26318 -26.96792 -26.67507 -24.79924 -23.26576 -22.71752 -22.63530 -22.35121 -21.40725 -20.80724 -19.34039 -19.10132 -19.01689 -18.79520 -18.70943 -18.61992 -18.25470 -17.62504 -17.42889 -17.34313 -17.02770 -16.67817 -16.33460 -16.07857 -15.96974 -15.62364 -15.27469 -15.23694 -15.03382 -14.97911 -14.91004 -14.70402 -14.39707 -14.08165 -13.76343 -13.63499 -13.42284 -13.29896 -13.19592 -13.13667 -12.93723 -12.70465 -12.22307 -12.09210 -11.89889 -11.82753 -11.14523 -10.23690 -10.19966 -10.07016 -9.28219 -8.84111 -0.91229 -0.47785 0.16790 0.22622 0.29046 0.99635 1.47079 1.56177 2.01053 2.32826 2.48519 2.49250 2.64669 2.69963 2.72368 2.76729 2.85361 2.90708 2.91921 2.98417 3.08850 3.19033 3.26926 3.34253 3.34576 3.42242 3.43729 3.49663 3.57778 3.72704 3.78777 3.80268 3.97819 4.12342 4.13737 4.29481 4.43457 4.58415 4.59370 4.69821 4.70213 4.71351 4.74347 5.03415 5.10765 5.28901 5.33181 5.41338 5.44249 5.72752 5.89026 5.92184 6.01460 6.32271 6.36130 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.010257 3.9897 2 C -0.000601 4.0006 3 C -0.006228 4.0062 4 C -0.006893 4.0069 5 C -0.007024 4.0070 6 C -0.008513 4.0085 7 C -0.111825 4.1118 8 C 0.108741 3.8913 9 C 0.102768 3.8972 10 C -0.100294 4.1003 11 C -0.076575 4.0766 12 C -0.082647 4.0826 13 C -0.029587 4.0296 14 C -0.085340 4.0853 15 C -0.084426 4.0844 16 C -0.029840 4.0298 17 C -0.084940 4.0849 18 C -0.085409 4.0854 19 C -0.030452 4.0305 20 C -0.082214 4.0822 21 C -0.087412 4.0874 22 C -0.025684 4.0257 23 C -0.085035 4.0850 24 C -0.073936 4.0739 25 H 0.070532 0.9295 26 H 0.075215 0.9248 27 H 0.118406 0.8816 28 H 0.109104 0.8909 29 H 0.107401 0.8926 30 H 0.107022 0.8930 31 H 0.107006 0.8930 32 H 0.106968 0.8930 33 H 0.107101 0.8929 34 H 0.107382 0.8926 35 H 0.109307 0.8907 36 H 0.109880 0.8901 37 F -0.136111 7.1361 38 F -0.136104 7.1361 DIPOLE X Y Z TOTAL POINT-CHG. -0.606 1.905 -1.742 2.652 HYBRID -0.174 0.243 -0.263 0.398 SUM -0.781 2.148 -2.005 3.040 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4389 0.0000 0.0000 3 C 2.1389 1.2370 0.0000 4 C 1.4256 2.4689 -0.0908 5 C 0.0059 2.4635 -0.1756 6 C -0.7049 1.2282 -0.1254 7 C -0.7253 -1.1972 0.1489 8 C -0.0011 -2.4905 0.4310 9 C 1.4178 -2.4997 -0.2224 10 C 2.1664 -1.2081 -0.0163 11 C 3.5660 -1.1840 0.0694 12 C 4.2543 0.0231 0.1302 13 C 3.5573 1.2507 0.0727 14 C 4.2430 2.5000 0.0765 15 C 3.5502 3.6880 -0.0131 16 C 2.1302 3.6994 -0.1077 17 C 1.4025 4.9132 -0.2222 18 C 0.0240 4.9071 -0.3155 19 C -0.7015 3.6870 -0.2907 20 C -2.1224 3.6627 -0.3700 21 C -2.8132 2.4716 -0.3137 22 C -2.1245 1.2314 -0.1761 23 C -2.8208 0.0060 -0.0747 24 C -2.1262 -1.1857 0.1032 25 H -0.5860 -3.3558 0.0427 26 H 1.3023 -2.6517 -1.3207 27 H 4.1285 -2.1250 0.0865 28 H 5.3472 0.0283 0.2096 29 H 5.3366 2.5001 0.1483 30 H 4.0873 4.6434 -0.0144 31 H 1.9523 5.8612 -0.2367 32 H -0.5275 5.8498 -0.4063 33 H -2.6619 4.6112 -0.4717 34 H -3.9077 2.4628 -0.3685 35 H -3.9155 0.0033 -0.1215 36 H -2.6777 -2.1262 0.2178 37 F 0.0930 -2.7065 1.7762 38 F 2.1077 -3.5877 0.2284 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15352 0.92050 0.92382 0.99190 1.15398 0.91935 0.92438 1.00289 1.15631 0.92902 0.92220 0.99871 1.15612 0.92479 0.92706 0.99892 1.15603 0.92548 0.92660 0.99891 1.15673 0.92855 0.92373 0.99950 1.18666 0.94989 0.94281 1.03247 1.16788 0.94291 0.94942 0.83105 1.16551 0.90187 0.84597 0.98389 1.18629 0.95083 0.93773 1.02545 1.17678 0.93073 0.97912 0.98995 1.18145 0.98098 0.92601 0.99421 1.16268 0.92906 0.94060 0.99725 1.18056 0.98019 0.92614 0.99845 1.18011 0.93387 0.97312 0.99733 1.16291 0.93695 0.93150 0.99848 1.18020 0.94603 0.96124 0.99748 1.18013 0.94637 0.96041 0.99849 1.16290 0.93652 0.93207 0.99897 1.18010 0.93415 0.97254 0.99543 1.18068 0.98018 0.92688 0.99967 1.16261 0.92903 0.94028 0.99376 1.18142 0.98084 0.92723 0.99554 1.17767 0.93107 0.97623 0.98898 0.92947 0.92479 0.88159 0.89090 0.89260 0.89298 0.89299 0.89303 0.89290 0.89262 0.89069 0.89012 1.78074 1.97990 1.96671 1.40876 1.77929 1.83318 1.59560 1.92803 (SZ) = 0.000000 (S**2) = 2.092367 ATOMIC ORBITAL SPIN POPULATIONS 0.04152 0.05005 0.05302 0.37454 -0.04204 -0.05026 -0.04951 -0.38446 0.03920 0.04741 0.04798 0.34802 -0.03992 -0.04873 -0.04799 -0.36205 0.03987 0.04859 0.04845 0.36109 -0.03901 -0.04674 -0.04895 -0.34609 -0.04122 -0.04723 -0.05464 -0.41065 0.00832 0.01548 0.02499 0.00887 -0.00787 -0.01531 -0.01929 -0.01489 0.04161 0.04850 0.04384 0.42679 -0.03601 -0.04909 -0.04415 -0.37370 0.03907 0.04679 0.04919 0.42813 -0.04072 -0.04897 -0.05003 -0.35366 0.03858 0.04606 0.05013 0.41583 -0.03827 -0.05062 -0.04578 -0.40823 0.04190 0.05156 0.05045 0.37116 -0.03819 -0.04968 -0.04698 -0.40726 0.03817 0.04961 0.04712 0.40703 -0.04186 -0.05116 -0.05060 -0.37110 0.03816 0.05004 0.04727 0.40583 -0.03847 -0.04531 -0.05183 -0.41368 0.04051 0.04826 0.05239 0.34914 -0.03883 -0.04521 -0.05376 -0.42264 0.03596 0.04802 0.04958 0.36489 -0.00689 0.01992 0.03400 -0.03883 -0.03784 0.03721 0.03719 -0.03718 -0.03710 0.03775 0.03862 -0.03373 -0.00226 0.00017 0.00010 -0.01117 0.00095 0.00069 0.00164 0.00045 TOTAL CPU TIME: 967.39 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM