******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sun Nov 23 22:44:40 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 PULAY SHIFT=2 UHF 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 1.51907 1 3 C 1.40555 119.47549 2 1 4 C 1.43605 120.80706 -13.76536 3 2 1 5 C 1.43600 119.69359 -4.99000 4 3 2 6 C 1.40568 120.82975 5.24005 5 4 3 7 C 1.53325 112.00610 156.79258 1 2 3 8 C 1.40295 118.47937 28.41194 7 1 2 9 C 1.37757 121.51905 -13.24016 8 7 1 10 C 1.39601 120.59146 171.17692 2 3 4 11 C 1.41797 119.28581 5.24318 10 2 3 12 C 1.37456 120.38042 -0.88775 11 10 2 13 C 1.41139 119.61668 172.31953 3 4 5 14 C 1.43084 118.99295 4.92635 13 3 4 15 C 1.36179 120.81063 -3.09644 14 13 3 16 C 1.39075 120.06825 -179.94526 4 5 6 17 C 1.43257 119.43302 0.97269 16 4 5 18 C 1.36181 120.88043 -3.50341 17 16 4 19 C 1.41132 119.51818 -169.45974 5 6 1 20 C 1.41557 119.25654 -2.22233 19 5 6 21 C 1.37444 120.69082 -1.78826 20 19 5 22 C 1.39579 119.72496 155.13179 6 1 2 23 C 1.43437 119.69047 -12.23004 22 6 1 24 C 1.37713 121.66849 -5.77790 23 22 6 25 H 1.10017 118.75559 -178.24721 8 7 9 26 H 1.10029 119.90961 -176.53389 9 8 10 27 H 1.09775 119.17531 179.66292 11 10 12 28 H 1.09818 120.31273 -179.04936 12 11 13 29 H 1.09770 118.40791 -179.68582 14 13 15 30 H 1.09788 120.71788 -178.81773 15 14 16 31 H 1.09788 118.38510 -178.52682 17 16 18 32 H 1.09768 120.77707 179.80138 18 17 19 33 H 1.09816 119.00176 -179.02411 20 19 21 34 H 1.09771 120.43963 179.75543 21 20 22 35 H 1.10023 118.30926 -176.54829 23 22 24 36 H 1.10015 119.73175 -178.21296 24 23 7 37 F 1.38414 107.17958 87.70689 1 6 5 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5191 0.0000 0.0000 3 C 2.2107 1.2236 0.0000 4 C 1.5296 2.4534 -0.2935 5 C 0.1514 2.4248 -0.6957 6 C -0.5726 1.2199 -0.7012 7 C -0.5745 -1.3065 -0.5602 8 C 0.1804 -2.4813 -0.4255 9 C 1.5076 -2.4463 -0.0580 10 C 2.2118 -1.2076 0.1035 11 C 3.6127 -1.1871 0.3216 12 C 4.2848 0.0085 0.4117 13 C 3.6021 1.2360 0.2360 14 C 4.2866 2.4917 0.2822 15 C 3.6240 3.6566 0.0402 16 C 2.2306 3.6546 -0.2930 17 C 1.5600 4.8611 -0.6761 18 C 0.2686 4.8362 -1.1076 19 C -0.4681 3.6103 -1.1458 20 C -1.7936 3.5539 -1.6393 21 C -2.4630 2.3559 -1.7167 22 C -1.8521 1.1623 -1.2560 23 C -2.5093 -0.1049 -1.3960 24 C -1.8676 -1.2883 -1.1053 25 H -0.2983 -3.4465 -0.6480 26 H 2.0682 -3.3853 0.0636 27 H 4.1525 -2.1376 0.4229 28 H 5.3655 0.0236 0.6064 29 H 5.3599 2.4933 0.5123 30 H 4.1504 4.6193 0.0771 31 H 2.1202 5.8045 -0.6371 32 H -0.2332 5.7572 -1.4315 33 H -2.2764 4.4810 -1.9759 34 H -3.4781 2.3119 -2.1321 35 H -3.5326 -0.1202 -1.8001 36 H -2.3610 -2.2458 -1.3291 37 F -0.4087 0.0584 1.3211 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 = 58 NO. OF BETA ELECTRONS = 57 ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=0.1 PM3 GEO-OK PULAY SHIFT=2 UHF Graphite F symmetry adopted MOPAC coodrdinates neutral GRADIENTS WERE INITIALLY ACCEPTABLY SMALL SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Sun Nov 23 22:45:33 1997 FINAL HEAT OF FORMATION = 64.60973 KCAL = 270.32713 KJ TOTAL ENERGY = -3466.89656 EV ELECTRONIC ENERGY = -27518.53881 EV POINT GROUP: Cs CORE-CORE REPULSION = 24051.64224 EV IONIZATION POTENTIAL = 8.83898 NO. OF ALPHA ELECTRONS = 58 NO. OF BETA ELECTRONS = 57 MOLECULAR WEIGHT = 319.357 SCF CALCULATIONS = 2 COMPUTATION TIME = 50.884 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 1.51907 1 3 C 1.40555 119.47549 2 1 4 C 1.43605 120.80706 -13.76536 3 2 1 5 C 1.43600 119.69359 -4.99000 4 3 2 6 C 1.40568 120.82975 5.24005 5 4 3 7 C 1.53325 112.00610 156.79258 1 2 3 8 C 1.40295 118.47937 28.41194 7 1 2 9 C 1.37757 121.51905 -13.24016 8 7 1 10 C 1.39601 120.59146 171.17692 2 3 4 11 C 1.41797 119.28581 5.24318 10 2 3 12 C 1.37456 120.38042 -0.88775 11 10 2 13 C 1.41139 119.61668 172.31953 3 4 5 14 C 1.43084 118.99295 4.92635 13 3 4 15 C 1.36179 120.81063 -3.09644 14 13 3 16 C 1.39075 120.06825 -179.94526 4 5 6 17 C 1.43257 119.43302 0.97269 16 4 5 18 C 1.36181 120.88043 -3.50341 17 16 4 19 C 1.41132 119.51818 -169.45974 5 6 1 20 C 1.41557 119.25654 -2.22233 19 5 6 21 C 1.37444 120.69082 -1.78826 20 19 5 22 C 1.39579 119.72496 155.13179 6 1 2 23 C 1.43437 119.69047 -12.23004 22 6 1 24 C 1.37713 121.66849 -5.77790 23 22 6 25 H 1.10017 118.75559 -178.24721 8 7 9 26 H 1.10029 119.90961 -176.53389 9 8 10 27 H 1.09775 119.17531 179.66292 11 10 12 28 H 1.09818 120.31273 -179.04936 12 11 13 29 H 1.09770 118.40791 -179.68582 14 13 15 30 H 1.09788 120.71788 -178.81773 15 14 16 31 H 1.09788 118.38510 -178.52682 17 16 18 32 H 1.09768 120.77707 179.80138 18 17 19 33 H 1.09816 119.00176 -179.02411 20 19 21 34 H 1.09771 120.43963 179.75543 21 20 22 35 H 1.10023 118.30926 -176.54829 23 22 24 36 H 1.10015 119.73175 -178.21296 24 23 7 37 F 1.38414 107.17958 87.70689 1 6 5 MOLECULAR POINT GROUP : Cs ALPHA EIGENVALUES -43.52898 -39.67994 -39.49320 -35.04874 -34.86601 -33.38593 -31.12874 -29.41653 -28.78112 -28.33228 -26.32391 -26.28918 -24.03031 -22.69995 -22.31561 -22.30878 -22.19795 -21.23901 -19.13859 -19.09176 -18.96697 -18.67371 -18.54156 -18.38715 -17.42856 -16.83329 -16.77382 -16.62526 -16.36659 -16.23101 -15.93158 -15.37293 -15.24207 -14.94590 -14.89421 -14.64282 -14.49304 -14.44736 -14.24591 -14.14722 -13.79014 -13.43968 -13.30458 -13.24195 -13.14719 -13.02249 -12.80451 -12.29404 -12.06318 -11.96402 -11.79779 -11.25499 -10.51417 -10.39170 -10.21291 -9.23987 -8.98454 -8.83898 -0.52674 -0.47557 0.26909 0.41596 0.61902 1.11332 1.68607 1.72328 2.13625 2.30421 2.61981 2.67055 2.72095 2.75613 2.86839 2.96696 2.97910 2.98703 2.98963 3.18983 3.32411 3.33648 3.39016 3.42560 3.52860 3.54266 3.73918 3.75113 3.83147 3.91571 3.99214 4.00430 4.27463 4.31736 4.48368 4.55122 4.68911 4.70478 4.78167 4.86348 4.86527 4.94632 5.15358 5.40970 5.44188 5.46964 5.49698 5.52776 5.90473 5.93956 6.01807 6.11284 6.33029 6.40786 BETA EIGENVALUES -43.44745 -39.64536 -39.38850 -35.01103 -34.81075 -33.28802 -31.09633 -29.36438 -28.70119 -28.27189 -26.30783 -26.26752 -23.69299 -22.64860 -22.28417 -22.18494 -22.16308 -21.18302 -19.07863 -19.07506 -18.90933 -18.64580 -18.48198 -18.36262 -17.30663 -16.81420 -16.75805 -16.59363 -16.32277 -16.22936 -15.83617 -15.37906 -15.21909 -14.93402 -14.85879 -14.55918 -14.44754 -14.41728 -14.17090 -14.07246 -13.71201 -13.36530 -13.23782 -13.18654 -13.04336 -12.99499 -12.73386 -12.18106 -11.92960 -11.87242 -11.71315 -11.14465 -10.37400 -10.20874 -9.99678 -9.09509 -8.99294 -1.06435 -0.52796 -0.36955 0.48346 0.58565 0.75557 1.16562 1.83169 1.85158 2.38147 2.51614 2.71833 2.72753 2.84301 2.85609 2.95836 2.99066 2.99824 3.01029 3.02337 3.25459 3.38309 3.39137 3.41070 3.45133 3.54507 3.57114 3.72624 3.78740 3.83393 4.04936 4.11466 4.15061 4.29379 4.33262 4.51468 4.58794 4.73107 4.73365 4.86766 4.87193 4.87803 4.98207 5.17990 5.42852 5.46928 5.48325 5.53350 5.54739 5.94026 5.99263 6.03537 6.12868 6.35390 6.42456 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.257405 3.7426 2 C -0.083234 4.0832 3 C 0.003357 3.9966 4 C -0.004132 4.0041 5 C 0.003470 3.9965 6 C -0.083163 4.0832 7 C -0.100950 4.1009 8 C -0.078285 4.0783 9 C -0.080293 4.0803 10 C -0.019414 4.0194 11 C -0.087664 4.0877 12 C -0.081686 4.0817 13 C -0.033476 4.0335 14 C -0.084892 4.0849 15 C -0.084666 4.0847 16 C -0.029599 4.0296 17 C -0.084639 4.0846 18 C -0.084995 4.0850 19 C -0.033491 4.0335 20 C -0.081725 4.0817 21 C -0.087685 4.0877 22 C -0.019404 4.0194 23 C -0.080271 4.0803 24 C -0.078380 4.0784 25 H 0.107520 0.8925 26 H 0.106352 0.8936 27 H 0.108111 0.8919 28 H 0.106802 0.8932 29 H 0.106609 0.8934 30 H 0.106517 0.8935 31 H 0.106501 0.8935 32 H 0.106583 0.8934 33 H 0.106779 0.8932 34 H 0.108121 0.8919 35 H 0.106354 0.8936 36 H 0.107565 0.8924 37 F -0.146001 7.1460 DIPOLE X Y Z TOTAL POINT-CHG. 0.581 0.106 -1.539 1.648 HYBRID 0.060 -0.019 -0.214 0.223 SUM 0.641 0.087 -1.753 1.868 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5191 0.0000 0.0000 3 C 2.2107 1.2236 0.0000 4 C 1.5296 2.4534 -0.2935 5 C 0.1514 2.4248 -0.6957 6 C -0.5726 1.2199 -0.7012 7 C -0.5745 -1.3065 -0.5602 8 C 0.1804 -2.4813 -0.4255 9 C 1.5076 -2.4463 -0.0580 10 C 2.2118 -1.2076 0.1035 11 C 3.6127 -1.1871 0.3216 12 C 4.2848 0.0085 0.4117 13 C 3.6021 1.2360 0.2360 14 C 4.2866 2.4917 0.2822 15 C 3.6240 3.6566 0.0402 16 C 2.2306 3.6546 -0.2930 17 C 1.5600 4.8611 -0.6761 18 C 0.2686 4.8362 -1.1076 19 C -0.4681 3.6103 -1.1458 20 C -1.7936 3.5539 -1.6393 21 C -2.4630 2.3559 -1.7167 22 C -1.8521 1.1623 -1.2560 23 C -2.5093 -0.1049 -1.3960 24 C -1.8676 -1.2883 -1.1053 25 H -0.2983 -3.4465 -0.6480 26 H 2.0682 -3.3853 0.0636 27 H 4.1525 -2.1376 0.4229 28 H 5.3655 0.0236 0.6064 29 H 5.3599 2.4933 0.5123 30 H 4.1504 4.6193 0.0771 31 H 2.1202 5.8045 -0.6371 32 H -0.2332 5.7572 -1.4315 33 H -2.2764 4.4810 -1.9759 34 H -3.4781 2.3119 -2.1321 35 H -3.5326 -0.1202 -1.8001 36 H -2.3610 -2.2458 -1.3291 37 F -0.4087 0.0584 1.3211 ATOMIC ORBITAL ELECTRON POPULATIONS 1.14323 0.88852 0.89868 0.81217 1.18264 0.94276 0.93879 1.01904 1.15205 0.93197 0.92178 0.99085 1.15482 0.92777 0.92886 0.99268 1.15200 0.93105 0.92788 0.98560 1.18260 0.95354 0.94459 1.00243 1.19418 0.95793 0.94722 1.00161 1.17479 0.94885 0.96188 0.99277 1.18326 0.94904 0.95833 0.98966 1.15873 0.93947 0.92979 0.99141 1.17897 0.93634 0.97371 0.99864 1.17804 0.98139 0.92818 0.99407 1.16303 0.93223 0.93972 0.99850 1.17815 0.98094 0.92779 0.99801 1.17863 0.93658 0.97471 0.99474 1.16202 0.93944 0.93543 0.99270 1.17862 0.95459 0.96154 0.98989 1.17815 0.95161 0.95973 0.99550 1.16299 0.94562 0.93537 0.98951 1.17805 0.94225 0.97256 0.98887 1.17893 0.98410 0.93035 0.99431 1.15875 0.93600 0.93972 0.98493 1.18323 0.98029 0.92381 0.99295 1.17482 0.94032 0.97409 0.98916 0.89248 0.89365 0.89189 0.89320 0.89339 0.89348 0.89350 0.89342 0.89322 0.89188 0.89365 0.89244 1.79267 1.93119 1.98294 1.43920 (SZ) = 0.500000 (S**2) = 2.777089 ATOMIC ORBITAL SPIN POPULATIONS -0.02302 -0.04568 -0.05050 -0.03141 0.04448 0.04711 0.05117 0.45116 -0.04013 -0.05642 -0.05412 -0.33491 0.04105 0.06935 0.05327 0.35879 -0.04009 -0.07567 -0.05994 -0.30935 0.04442 0.11696 0.07431 0.35735 0.05482 0.13780 0.07100 0.46201 -0.04498 -0.09027 -0.05857 -0.42762 0.04889 0.08723 0.05700 0.51571 -0.04450 -0.05982 -0.05713 -0.36642 0.03663 0.05614 0.04299 0.38270 -0.03605 -0.05291 -0.04768 -0.37326 0.04050 0.05689 0.04910 0.35360 -0.03582 -0.05636 -0.04913 -0.36545 0.03594 0.06379 0.04407 0.36598 -0.04050 -0.06674 -0.05538 -0.33245 0.03593 0.07699 0.05075 0.34600 -0.03581 -0.07894 -0.05282 -0.33913 0.04046 0.08432 0.05740 0.31727 -0.03601 -0.08957 -0.05003 -0.33378 0.03658 0.09321 0.05627 0.33161 -0.04446 -0.10809 -0.06083 -0.31406 0.04881 0.11884 0.06152 0.47845 -0.04498 -0.12419 -0.05425 -0.39789 0.04338 -0.04943 -0.03585 0.03521 0.03500 -0.03525 -0.03521 0.03498 0.03514 -0.03581 -0.04931 0.04341 0.00768 0.00317 -0.00090 0.04429 TOTAL CPU TIME: 50.95 SECONDS == MOPAC DONE == JOB FINISHED