******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sun Nov 23 22:48:28 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 1.42286 1 3 C 1.41067 120.32338 2 1 4 C 1.42734 120.13340 -0.30541 3 2 1 5 C 1.41954 119.82362 1.04914 4 3 2 6 C 1.42409 119.90974 -0.45978 5 4 3 7 C 1.40979 121.18273 179.59349 1 2 3 8 C 1.50902 119.97633 -5.00963 7 1 2 9 C 1.50072 114.47265 12.01123 8 7 1 10 C 1.44572 119.63536 -178.80095 2 3 4 11 C 1.45106 118.31552 0.50589 10 2 3 12 C 1.35193 121.20468 -1.31853 11 10 2 13 C 1.41925 119.37354 -178.47918 3 4 5 14 C 1.40685 119.47285 -1.21403 13 3 4 15 C 1.37986 120.92527 0.55399 14 13 3 16 C 1.40774 120.02191 -179.97282 4 5 6 17 C 1.42553 119.11873 -0.63900 16 4 5 18 C 1.36881 120.76393 0.24468 17 16 4 19 C 1.40827 120.12027 179.17237 5 6 1 20 C 1.42967 119.22321 0.58003 19 5 6 21 C 1.36143 120.88375 0.01730 20 19 5 22 C 1.41196 120.12265 -178.40867 6 1 2 23 C 1.40421 119.20946 0.38848 22 6 1 24 C 1.39038 120.67278 -1.08540 23 22 6 25 H 1.12240 106.94519 -116.53288 8 7 9 26 H 1.10107 116.55937 -177.94587 9 8 10 27 H 1.09830 117.89613 -179.54900 11 10 12 28 H 1.09842 120.89653 179.80986 12 11 13 29 H 1.09856 119.06823 179.92808 14 13 15 30 H 1.09883 120.09705 179.79346 15 14 16 31 H 1.09799 118.73646 -179.72379 17 16 18 32 H 1.09815 120.43922 179.50274 18 17 19 33 H 1.09801 118.42320 179.92775 20 19 21 34 H 1.09791 120.77205 -179.80330 21 20 22 35 H 1.09876 119.54952 -179.78083 23 22 24 36 H 1.09885 119.57557 179.93388 24 23 7 37 F 1.36410 112.22471 139.82290 8 7 1 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4229 0.0000 0.0000 3 C 2.1351 1.2177 0.0000 4 C 1.4313 2.4594 -0.0066 5 C 0.0119 2.4665 0.0094 6 C -0.7043 1.2357 0.0221 7 C -0.7299 -1.2061 -0.0086 8 C -0.0063 -2.5245 -0.1321 9 C 1.4812 -2.4363 0.0464 10 C 2.1462 -1.2513 0.0330 11 C 3.5960 -1.2073 0.0766 12 C 4.2618 -0.0308 0.0597 13 C 3.5542 1.2219 0.0167 14 C 4.2430 2.4485 0.0005 15 C 3.5581 3.6462 -0.0199 16 C 2.1416 3.6748 -0.0185 17 C 1.4165 4.9020 -0.0282 18 C 0.0477 4.9066 -0.0209 19 C -0.6855 3.6900 0.0137 20 C -2.1148 3.6786 0.0434 21 C -2.8039 2.5047 0.0678 22 C -2.1158 1.2463 0.0562 23 C -2.8100 0.0258 0.0762 24 C -2.1222 -1.1820 0.0402 25 H -0.1625 -2.8862 -1.1831 26 H 2.0212 -3.3896 0.1557 27 H 4.1381 -2.1616 0.1161 28 H 5.3597 -0.0037 0.0817 29 H 5.3415 2.4439 0.0055 30 H 4.1098 4.5963 -0.0341 31 H 1.9768 5.8461 -0.0462 32 H -0.5056 5.8551 -0.0336 33 H -2.6452 4.6400 0.0472 34 H -3.9015 2.4981 0.0937 35 H -3.9080 0.0275 0.1172 36 H -2.6838 -2.1265 0.0514 37 F -0.5416 -3.4845 0.6758 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 : C1 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 22:49:14 1997 FINAL HEAT OF FORMATION = 43.98101 KCAL = 184.01656 KJ TOTAL ENERGY = -3467.79111 EV ELECTRONIC ENERGY = -26986.18362 EV POINT GROUP: C1 CORE-CORE REPULSION = 23518.39251 EV IONIZATION POTENTIAL = 8.44885 NO. OF ALPHA ELECTRONS = 58 NO. OF BETA ELECTRONS = 57 MOLECULAR WEIGHT = 319.357 SCF CALCULATIONS = 2 COMPUTATION TIME = 42.843 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 1.42286 1 3 C 1.41067 120.32338 2 1 4 C 1.42734 120.13340 -0.30541 3 2 1 5 C 1.41954 119.82362 1.04914 4 3 2 6 C 1.42409 119.90974 -0.45978 5 4 3 7 C 1.40979 121.18273 179.59349 1 2 3 8 C 1.50902 119.97633 -5.00963 7 1 2 9 C 1.50072 114.47265 12.01123 8 7 1 10 C 1.44572 119.63536 -178.80095 2 3 4 11 C 1.45106 118.31552 0.50589 10 2 3 12 C 1.35193 121.20468 -1.31853 11 10 2 13 C 1.41925 119.37354 -178.47918 3 4 5 14 C 1.40685 119.47285 -1.21403 13 3 4 15 C 1.37986 120.92527 0.55399 14 13 3 16 C 1.40774 120.02191 -179.97282 4 5 6 17 C 1.42553 119.11873 -0.63900 16 4 5 18 C 1.36881 120.76393 0.24468 17 16 4 19 C 1.40827 120.12027 179.17237 5 6 1 20 C 1.42967 119.22321 0.58003 19 5 6 21 C 1.36143 120.88375 0.01730 20 19 5 22 C 1.41196 120.12265 -178.40867 6 1 2 23 C 1.40421 119.20946 0.38848 22 6 1 24 C 1.39038 120.67278 -1.08540 23 22 6 25 H 1.12240 106.94519 -116.53288 8 7 9 26 H 1.10107 116.55937 -177.94587 9 8 10 27 H 1.09830 117.89613 -179.54900 11 10 12 28 H 1.09842 120.89653 179.80986 12 11 13 29 H 1.09856 119.06823 179.92808 14 13 15 30 H 1.09883 120.09705 179.79346 15 14 16 31 H 1.09799 118.73646 -179.72379 17 16 18 32 H 1.09815 120.43922 179.50274 18 17 19 33 H 1.09801 118.42320 179.92775 20 19 21 34 H 1.09791 120.77205 -179.80330 21 20 22 35 H 1.09876 119.54952 -179.78083 23 22 24 36 H 1.09885 119.57557 179.93388 24 23 7 37 F 1.36410 112.22471 139.82290 8 7 1 MOLECULAR POINT GROUP : C1 ALPHA EIGENVALUES -43.61352 -39.66893 -39.56064 -35.12061 -35.03359 -33.54561 -31.33689 -29.67689 -28.53206 -28.22402 -26.68921 -26.42617 -24.04844 -22.78045 -22.64659 -22.34029 -22.17069 -20.85160 -19.21709 -19.09404 -18.91689 -18.64277 -18.60977 -18.44897 -17.92013 -17.24364 -16.99251 -16.62381 -16.29361 -16.17043 -15.58445 -15.45582 -15.37993 -15.07558 -15.01533 -14.91822 -14.79929 -14.49729 -14.38424 -13.96636 -13.77266 -13.66233 -13.30925 -13.23948 -13.08883 -12.98907 -12.80318 -12.24294 -12.20338 -11.94143 -11.84975 -11.25686 -10.64960 -10.28603 -10.03463 -9.57512 -9.19146 -8.44885 -0.60249 -0.32565 0.25345 0.41200 0.48865 1.13623 1.55679 1.73643 2.24469 2.48024 2.61436 2.65882 2.75818 2.77754 2.82814 2.93296 2.95671 2.97244 2.99164 3.12962 3.32073 3.35408 3.40908 3.41224 3.48221 3.50401 3.60327 3.75754 3.79040 3.86485 3.95263 4.09527 4.19853 4.26816 4.49288 4.62194 4.67023 4.69225 4.77736 4.81210 4.82119 4.91928 5.15354 5.27001 5.39977 5.46505 5.50228 5.51776 5.87227 5.98488 6.01308 6.09976 6.41859 6.45243 BETA EIGENVALUES -43.58332 -39.60091 -39.48490 -35.00517 -34.97854 -33.49305 -31.25937 -29.60522 -28.50886 -28.20711 -26.65927 -26.36760 -23.64608 -22.73610 -22.62157 -22.31406 -22.10561 -20.86082 -19.13852 -19.03952 -18.88897 -18.58550 -18.58245 -18.40483 -17.86172 -17.21031 -16.98190 -16.60539 -16.26025 -16.12078 -15.57412 -15.40400 -15.30026 -15.01106 -14.97639 -14.90322 -14.79548 -14.43544 -14.33534 -13.88118 -13.68252 -13.54886 -13.27553 -13.19536 -13.03845 -12.90744 -12.69028 -12.17704 -12.08492 -11.88958 -11.74725 -11.10664 -10.37068 -10.18462 -9.97847 -9.27744 -8.97070 -1.07417 -0.42283 -0.06890 0.30362 0.51396 0.73523 1.27594 1.66322 1.87801 2.46697 2.61795 2.68663 2.80842 2.81220 2.84226 2.87737 2.96645 2.98640 2.99892 3.01005 3.20735 3.37129 3.40478 3.43485 3.46748 3.51744 3.53047 3.69574 3.80178 3.83888 3.93594 3.99121 4.19202 4.24522 4.33312 4.53161 4.65683 4.70438 4.72560 4.79597 4.83522 4.87957 4.93357 5.18055 5.32694 5.43181 5.48771 5.52138 5.53255 5.92431 6.00219 6.04249 6.11397 6.43383 6.46661 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.005842 3.9942 2 C -0.009225 4.0092 3 C -0.004513 4.0045 4 C -0.008528 4.0085 5 C -0.007289 4.0073 6 C -0.009352 4.0094 7 C -0.102701 4.1027 8 C 0.166375 3.8336 9 C -0.166131 4.1661 10 C -0.013765 4.0138 11 C -0.088718 4.0887 12 C -0.082535 4.0825 13 C -0.031401 4.0314 14 C -0.086531 4.0865 15 C -0.085371 4.0854 16 C -0.030598 4.0306 17 C -0.085371 4.0854 18 C -0.085630 4.0856 19 C -0.031421 4.0314 20 C -0.084067 4.0841 21 C -0.085747 4.0857 22 C -0.029095 4.0291 23 C -0.085160 4.0852 24 C -0.080735 4.0807 25 H 0.067349 0.9327 26 H 0.120107 0.8799 27 H 0.107049 0.8930 28 H 0.106662 0.8933 29 H 0.106754 0.8932 30 H 0.106372 0.8936 31 H 0.106583 0.8934 32 H 0.106438 0.8936 33 H 0.106445 0.8936 34 H 0.106779 0.8932 35 H 0.108086 0.8919 36 H 0.114991 0.8850 37 F -0.141951 7.1420 DIPOLE X Y Z TOTAL POINT-CHG. 0.463 1.251 -0.818 1.565 HYBRID 0.113 0.152 -0.129 0.229 SUM 0.576 1.403 -0.947 1.788 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4229 0.0000 0.0000 3 C 2.1351 1.2177 0.0000 4 C 1.4313 2.4594 -0.0066 5 C 0.0119 2.4665 0.0094 6 C -0.7043 1.2357 0.0221 7 C -0.7299 -1.2061 -0.0086 8 C -0.0063 -2.5245 -0.1321 9 C 1.4812 -2.4363 0.0464 10 C 2.1462 -1.2513 0.0330 11 C 3.5960 -1.2073 0.0766 12 C 4.2618 -0.0308 0.0597 13 C 3.5542 1.2219 0.0167 14 C 4.2430 2.4485 0.0005 15 C 3.5581 3.6462 -0.0199 16 C 2.1416 3.6748 -0.0185 17 C 1.4165 4.9020 -0.0282 18 C 0.0477 4.9066 -0.0209 19 C -0.6855 3.6900 0.0137 20 C -2.1148 3.6786 0.0434 21 C -2.8039 2.5047 0.0678 22 C -2.1158 1.2463 0.0562 23 C -2.8100 0.0258 0.0762 24 C -2.1222 -1.1820 0.0402 25 H -0.1625 -2.8862 -1.1831 26 H 2.0212 -3.3896 0.1557 27 H 4.1381 -2.1616 0.1161 28 H 5.3597 -0.0037 0.0817 29 H 5.3415 2.4439 0.0055 30 H 4.1098 4.5963 -0.0341 31 H 1.9768 5.8461 -0.0462 32 H -0.5056 5.8551 -0.0336 33 H -2.6452 4.6400 0.0472 34 H -3.9015 2.4981 0.0937 35 H -3.9080 0.0275 0.1172 36 H -2.6838 -2.1265 0.0514 37 F -0.5416 -3.4845 0.6758 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15040 0.92319 0.92321 0.99735 1.15831 0.92203 0.92600 1.00288 1.15350 0.92859 0.92366 0.99876 1.15407 0.92626 0.92844 0.99976 1.15312 0.92618 0.92843 0.99956 1.15493 0.93017 0.92390 1.00035 1.18577 0.95019 0.94175 1.02499 1.13970 0.89776 0.85759 0.93857 1.20764 0.95641 0.98019 1.02189 1.15745 0.93433 0.92783 0.99416 1.18126 0.93107 0.97542 1.00097 1.17791 0.97971 0.92822 0.99669 1.16419 0.92879 0.93899 0.99944 1.17747 0.98083 0.92886 0.99937 1.17966 0.93510 0.97244 0.99817 1.16052 0.93753 0.93272 0.99982 1.17880 0.94757 0.95990 0.99911 1.17779 0.94745 0.96132 0.99907 1.16276 0.93646 0.93263 0.99957 1.17788 0.93373 0.97437 0.99809 1.17903 0.98007 0.92712 0.99953 1.16085 0.93045 0.94026 0.99754 1.17973 0.98120 0.92748 0.99674 1.17594 0.93477 0.97749 0.99255 0.93265 0.87989 0.89295 0.89334 0.89325 0.89363 0.89342 0.89356 0.89356 0.89322 0.89191 0.88501 1.78010 1.89036 1.68275 1.78874 (SZ) = 0.500000 (S**2) = 2.646591 ATOMIC ORBITAL SPIN POPULATIONS -0.04210 -0.05283 -0.04919 -0.37012 0.04771 0.05411 0.05468 0.46866 -0.04194 -0.05089 -0.05098 -0.36825 0.03923 0.04672 0.04709 0.35517 -0.03878 -0.04646 -0.04628 -0.35095 0.03855 0.04577 0.04671 0.34735 0.04367 0.04871 0.04588 0.43297 -0.01647 -0.04562 -0.02817 -0.03383 0.05227 0.05566 0.05927 0.61145 -0.04585 -0.05580 -0.05856 -0.37845 0.03894 0.05164 0.04488 0.41800 -0.03776 -0.04422 -0.05106 -0.39618 0.04473 0.05195 0.05258 0.41262 -0.03857 -0.04489 -0.05146 -0.40816 0.03977 0.04958 0.04689 0.43257 -0.04123 -0.05007 -0.04848 -0.36440 0.03701 0.04588 0.04515 0.39797 -0.03648 -0.04584 -0.04477 -0.38875 0.04136 0.04901 0.04840 0.37585 -0.03591 -0.04761 -0.04196 -0.38143 0.03644 0.04232 0.04725 0.39309 -0.03998 -0.04747 -0.04889 -0.34892 0.03912 0.04536 0.04881 0.43195 -0.03623 -0.04860 -0.04417 -0.37342 0.05355 -0.05492 -0.03853 0.03660 0.03743 -0.03937 -0.03634 0.03561 0.03495 -0.03593 -0.03926 0.03417 0.00419 0.00087 0.00667 0.00799 TOTAL CPU TIME: 42.91 SECONDS == MOPAC DONE == JOB FINISHED