******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sun Nov 23 22:45:45 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 1.40335 1 3 C 1.42327 119.62465 2 1 4 C 1.41944 119.77699 -3.58717 3 2 1 5 C 1.41936 119.72013 -2.65885 4 3 2 6 C 1.42307 119.81047 2.79882 5 4 3 7 C 1.52811 119.63529 -167.09664 1 2 3 8 C 1.51851 110.98350 -28.45982 7 1 2 9 C 1.33982 121.82507 24.07452 8 7 1 10 C 1.42276 119.46243 174.77878 2 3 4 11 C 1.39194 119.49662 4.70927 10 2 3 12 C 1.39439 120.78862 -1.01717 11 10 2 13 C 1.41256 120.22712 177.42442 3 4 5 14 C 1.43195 118.62670 1.70921 13 3 4 15 C 1.36646 121.02747 -1.18791 14 13 3 16 C 1.41213 120.14506 -179.05190 4 5 6 17 C 1.42477 118.93265 0.09082 16 4 5 18 C 1.36656 121.03145 -1.29670 17 16 4 19 C 1.41265 119.99783 -176.97514 5 6 1 20 C 1.40587 119.00839 -1.88717 19 5 6 21 C 1.39428 121.01848 -1.68936 20 19 5 22 C 1.42300 120.85642 168.18576 6 1 2 23 C 1.45568 118.31956 -6.08673 22 6 1 24 C 1.33997 121.75726 11.24587 23 22 6 25 H 1.09711 116.16693 175.90994 8 7 9 26 H 1.09862 121.01207 -178.68753 9 8 10 27 H 1.09876 119.60642 -179.56653 11 10 12 28 H 1.09906 119.62039 -178.94402 12 11 13 29 H 1.09821 118.42977 -179.85411 14 13 15 30 H 1.09833 120.42897 -179.53795 15 14 16 31 H 1.09830 118.52144 -179.24631 17 16 18 32 H 1.09820 120.54605 179.75639 18 17 19 33 H 1.09905 119.35754 -178.88368 20 19 21 34 H 1.09876 119.57345 -179.43681 21 20 22 35 H 1.09863 117.25452 -178.64512 23 22 24 36 H 1.09712 121.90353 175.62391 24 23 7 37 F 1.38193 107.45654 92.67189 7 24 23 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4034 0.0000 0.0000 3 C 2.1069 1.2372 0.0000 4 C 1.3865 2.4578 -0.0771 5 C -0.0264 2.4338 -0.2106 6 C -0.7163 1.1892 -0.2063 7 C -0.7556 -1.2947 0.2966 8 C 0.0589 -2.5071 -0.1188 9 C 1.3945 -2.4618 -0.2148 10 C 2.1338 -1.2204 -0.0353 11 C 3.5239 -1.1893 0.0302 12 C 4.2077 0.0234 0.1085 13 C 3.5173 1.2476 0.0783 14 C 4.1930 2.5095 0.1154 15 C 3.4967 3.6836 0.0520 16 C 2.0764 3.6898 -0.0604 17 C 1.3313 4.8987 -0.1774 18 C -0.0264 4.8773 -0.3305 19 C -0.7471 3.6403 -0.3535 20 C -2.1407 3.5852 -0.5302 21 C -2.8082 2.3631 -0.6004 22 C -2.1171 1.1635 -0.4557 23 C -2.7647 -0.1291 -0.6254 24 C -2.1356 -1.2764 -0.3368 25 H -0.5014 -3.4384 -0.2678 26 H 1.9756 -3.3627 -0.4547 27 H 4.0894 -2.1312 0.0127 28 H 5.3046 0.0250 0.1778 29 H 5.2884 2.5139 0.1938 30 H 4.0252 4.6460 0.0793 31 H 1.8738 5.8533 -0.1545 32 H -0.5911 5.8134 -0.4351 33 H -2.7083 4.5208 -0.6325 34 H -3.8919 2.3468 -0.7814 35 H -3.7887 -0.1303 -1.0236 36 H -2.6157 -2.2526 -0.4791 37 F -0.9289 -1.3613 1.6660 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 22:46:38 1997 FINAL HEAT OF FORMATION = 61.80316 KCAL = 258.58443 KJ TOTAL ENERGY = -3467.01827 EV ELECTRONIC ENERGY = -27300.95034 EV POINT GROUP: Cs CORE-CORE REPULSION = 23833.93207 EV IONIZATION POTENTIAL = 8.47517 NO. OF ALPHA ELECTRONS = 58 NO. OF BETA ELECTRONS = 57 MOLECULAR WEIGHT = 319.357 SCF CALCULATIONS = 2 COMPUTATION TIME = 48.517 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 1.40335 1 3 C 1.42327 119.62465 2 1 4 C 1.41944 119.77699 -3.58717 3 2 1 5 C 1.41936 119.72013 -2.65885 4 3 2 6 C 1.42307 119.81047 2.79882 5 4 3 7 C 1.52811 119.63529 -167.09664 1 2 3 8 C 1.51851 110.98350 -28.45982 7 1 2 9 C 1.33982 121.82507 24.07452 8 7 1 10 C 1.42276 119.46243 174.77878 2 3 4 11 C 1.39194 119.49662 4.70927 10 2 3 12 C 1.39439 120.78862 -1.01717 11 10 2 13 C 1.41256 120.22712 177.42442 3 4 5 14 C 1.43195 118.62670 1.70921 13 3 4 15 C 1.36646 121.02747 -1.18791 14 13 3 16 C 1.41213 120.14506 -179.05190 4 5 6 17 C 1.42477 118.93265 0.09082 16 4 5 18 C 1.36656 121.03145 -1.29670 17 16 4 19 C 1.41265 119.99783 -176.97514 5 6 1 20 C 1.40587 119.00839 -1.88717 19 5 6 21 C 1.39428 121.01848 -1.68936 20 19 5 22 C 1.42300 120.85642 168.18576 6 1 2 23 C 1.45568 118.31956 -6.08673 22 6 1 24 C 1.33997 121.75726 11.24587 23 22 6 25 H 1.09711 116.16693 175.90994 8 7 9 26 H 1.09862 121.01207 -178.68753 9 8 10 27 H 1.09876 119.60642 -179.56653 11 10 12 28 H 1.09906 119.62039 -178.94402 12 11 13 29 H 1.09821 118.42977 -179.85411 14 13 15 30 H 1.09833 120.42897 -179.53795 15 14 16 31 H 1.09830 118.52144 -179.24631 17 16 18 32 H 1.09820 120.54605 179.75639 18 17 19 33 H 1.09905 119.35754 -178.88368 20 19 21 34 H 1.09876 119.57345 -179.43681 21 20 22 35 H 1.09863 117.25452 -178.64512 23 22 24 36 H 1.09712 121.90353 175.62391 24 23 7 37 F 1.38193 107.45654 92.67189 7 24 23 MOLECULAR POINT GROUP : Cs ALPHA EIGENVALUES -43.59399 -39.56777 -39.48537 -35.05313 -34.89168 -33.52924 -31.16037 -29.64149 -28.30336 -28.13810 -26.64976 -26.44620 -23.73320 -22.74993 -22.68210 -22.33216 -22.10650 -21.03514 -19.21257 -19.04760 -18.94793 -18.61726 -18.59976 -18.44296 -17.37283 -17.08057 -16.95381 -16.46557 -16.37996 -15.69424 -15.59215 -15.41107 -15.39920 -15.03141 -14.99115 -14.91874 -14.78652 -14.62431 -14.34884 -14.24947 -13.78700 -13.48168 -13.28875 -13.17472 -13.10674 -12.81713 -12.64073 -12.11026 -12.08487 -12.01723 -11.61986 -11.39659 -10.59280 -10.27427 -9.97817 -9.76575 -9.15407 -8.47517 -0.53711 -0.22154 0.24751 0.33340 0.63807 1.01782 1.45917 1.66300 2.21684 2.33762 2.63998 2.69349 2.73573 2.78099 2.84762 2.89909 2.94198 2.97886 2.98799 3.20703 3.21837 3.36304 3.40306 3.40402 3.49709 3.54628 3.71444 3.77942 3.81455 3.91401 4.00854 4.03187 4.25379 4.28362 4.54133 4.66512 4.69548 4.71995 4.76213 4.80287 4.82551 4.96944 5.22857 5.28748 5.38654 5.44788 5.50960 5.51189 5.84615 5.91020 6.00527 6.09778 6.41545 6.43467 BETA EIGENVALUES -43.54315 -39.51709 -39.36583 -34.95943 -34.83288 -33.47835 -31.11662 -29.55249 -28.24142 -28.12498 -26.62025 -26.42098 -23.33802 -22.71420 -22.62429 -22.29385 -22.07488 -20.97685 -19.19115 -18.97378 -18.88279 -18.59760 -18.55006 -18.42208 -17.28513 -17.03281 -16.92303 -16.42422 -16.37753 -15.62956 -15.57360 -15.44524 -15.30408 -15.03096 -14.90071 -14.87313 -14.71830 -14.62582 -14.33733 -14.17101 -13.66211 -13.40811 -13.22691 -13.18161 -13.02043 -12.76922 -12.56411 -12.04859 -11.90981 -11.86856 -11.48343 -11.17586 -10.44245 -10.09104 -9.91351 -9.47090 -9.00507 -1.26701 -0.38112 -0.09704 0.28799 0.55014 0.80312 1.19039 1.64618 1.84869 2.36495 2.56180 2.72765 2.77626 2.84596 2.86150 2.89502 2.98357 2.98669 3.00185 3.00678 3.28111 3.30774 3.40023 3.43355 3.47615 3.50815 3.52552 3.70612 3.82949 3.83994 4.02422 4.10016 4.12231 4.27851 4.33173 4.56228 4.67321 4.73064 4.76668 4.80632 4.83195 4.87580 5.01594 5.27798 5.31588 5.41909 5.48220 5.53076 5.53863 5.86962 5.96203 6.03361 6.11660 6.43222 6.45396 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.081080 4.0811 2 C 0.001377 3.9986 3 C -0.009755 4.0098 4 C -0.006245 4.0062 5 C -0.009634 4.0096 6 C 0.001347 3.9987 7 C 0.230919 3.7691 8 C -0.165736 4.1657 9 C -0.058080 4.0581 10 C -0.033240 4.0332 11 C -0.081650 4.0817 12 C -0.083978 4.0840 13 C -0.029455 4.0295 14 C -0.084442 4.0844 15 C -0.084438 4.0844 16 C -0.029874 4.0299 17 C -0.084448 4.0844 18 C -0.084451 4.0845 19 C -0.029511 4.0295 20 C -0.084000 4.0840 21 C -0.081735 4.0817 22 C -0.033051 4.0331 23 C -0.058010 4.0580 24 C -0.165714 4.1657 25 H 0.114285 0.8857 26 H 0.105735 0.8943 27 H 0.107306 0.8927 28 H 0.106423 0.8936 29 H 0.105993 0.8940 30 H 0.106136 0.8939 31 H 0.106109 0.8939 32 H 0.106005 0.8940 33 H 0.106401 0.8936 34 H 0.107225 0.8928 35 H 0.105730 0.8943 36 H 0.114346 0.8857 37 F -0.146808 7.1468 DIPOLE X Y Z TOTAL POINT-CHG. 0.458 0.542 -1.531 1.687 HYBRID 0.025 0.008 -0.210 0.211 SUM 0.483 0.550 -1.740 1.888 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4034 0.0000 0.0000 3 C 2.1069 1.2372 0.0000 4 C 1.3865 2.4578 -0.0771 5 C -0.0264 2.4338 -0.2106 6 C -0.7163 1.1892 -0.2063 7 C -0.7556 -1.2947 0.2966 8 C 0.0589 -2.5071 -0.1188 9 C 1.3945 -2.4618 -0.2148 10 C 2.1338 -1.2204 -0.0353 11 C 3.5239 -1.1893 0.0302 12 C 4.2077 0.0234 0.1085 13 C 3.5173 1.2476 0.0783 14 C 4.1930 2.5095 0.1154 15 C 3.4967 3.6836 0.0520 16 C 2.0764 3.6898 -0.0604 17 C 1.3313 4.8987 -0.1774 18 C -0.0264 4.8773 -0.3305 19 C -0.7471 3.6403 -0.3535 20 C -2.1407 3.5852 -0.5302 21 C -2.8082 2.3631 -0.6004 22 C -2.1171 1.1635 -0.4557 23 C -2.7647 -0.1291 -0.6254 24 C -2.1356 -1.2764 -0.3368 25 H -0.5014 -3.4384 -0.2678 26 H 1.9756 -3.3627 -0.4547 27 H 4.0894 -2.1312 0.0127 28 H 5.3046 0.0250 0.1778 29 H 5.2884 2.5139 0.1938 30 H 4.0252 4.6460 0.0793 31 H 1.8738 5.8533 -0.1545 32 H -0.5911 5.8134 -0.4351 33 H -2.7083 4.5208 -0.6325 34 H -3.8919 2.3468 -0.7814 35 H -3.7887 -0.1303 -1.0236 36 H -2.6157 -2.2526 -0.4791 37 F -0.9289 -1.3613 1.6660 ATOMIC ORBITAL ELECTRON POPULATIONS 1.18578 0.93710 0.94486 1.01333 1.15131 0.92399 0.92794 0.99538 1.15478 0.93087 0.92477 0.99933 1.15310 0.92652 0.92908 0.99754 1.15469 0.92742 0.92885 0.99867 1.15137 0.92978 0.92379 0.99371 1.14965 0.90932 0.90326 0.80686 1.20609 0.96017 0.97968 1.01980 1.17639 0.94505 0.95671 0.97993 1.16554 0.93918 0.92850 1.00002 1.17671 0.93722 0.97167 0.99605 1.18036 0.98034 0.92670 0.99658 1.16031 0.93068 0.93924 0.99923 1.17932 0.97991 0.92645 0.99876 1.17764 0.93415 0.97399 0.99866 1.16326 0.93664 0.93197 0.99801 1.17767 0.94728 0.96152 0.99798 1.17930 0.94823 0.95853 0.99839 1.16032 0.93846 0.93244 0.99829 1.18035 0.93756 0.97033 0.99575 1.17672 0.98124 0.92831 0.99547 1.16551 0.93097 0.93842 0.99815 1.17635 0.97706 0.92309 0.98151 1.20614 0.96103 0.98562 1.01292 0.88571 0.89426 0.89269 0.89358 0.89401 0.89386 0.89389 0.89399 0.89360 0.89277 0.89427 0.88565 1.79118 1.97459 1.98209 1.39895 (SZ) = 0.500000 (S**2) = 2.559201 ATOMIC ORBITAL SPIN POPULATIONS 0.04941 0.05413 0.06792 0.50750 -0.04365 -0.05535 -0.05133 -0.37666 0.03999 0.04842 0.04829 0.35884 -0.03931 -0.04921 -0.04758 -0.34960 0.03998 0.05067 0.04913 0.35561 -0.04367 -0.06161 -0.05585 -0.36606 -0.01975 -0.04001 -0.04503 -0.02524 0.03321 0.04056 0.05436 0.35203 -0.03068 -0.04061 -0.05379 -0.28769 0.04557 0.05251 0.05583 0.43724 -0.03900 -0.05182 -0.04842 -0.40449 0.04186 0.04983 0.05234 0.45903 -0.04206 -0.05078 -0.05120 -0.36737 0.03795 0.04576 0.04925 0.40677 -0.03717 -0.05087 -0.04369 -0.39279 0.04267 0.05247 0.05029 0.38747 -0.03719 -0.05093 -0.04619 -0.39044 0.03795 0.05128 0.04724 0.40332 -0.04206 -0.05578 -0.05055 -0.36303 0.04185 0.05784 0.04968 0.45349 -0.03900 -0.05494 -0.05319 -0.39658 0.04558 0.06990 0.05045 0.42531 -0.03071 -0.07033 -0.04572 -0.26651 0.03326 0.08847 0.03752 0.32180 -0.03385 0.02828 0.03732 -0.04177 -0.03731 0.03618 0.03619 -0.03731 -0.04178 0.03731 0.02831 -0.03390 0.00658 -0.00003 -0.00082 0.04024 TOTAL CPU TIME: 48.58 SECONDS == MOPAC DONE == JOB FINISHED