******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jul 17 16:37:53 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 5.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=5.0 PM3 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 1.40935 * 1 3 C 1.42191 * 119.76880 * 2 1 4 C 1.36791 * 120.02426 * -0.02062 * 3 2 1 5 C 1.41578 * 120.29207 * 0.01013 * 4 3 2 6 C 1.36773 * 120.69503 * -0.01625 * 5 4 3 7 C 1.42100 * 119.64396 * -179.99096 * 1 2 3 8 C 1.36935 * 120.00113 * -0.01562 * 7 1 2 9 C 1.41453 * 120.38918 * 0.04895 * 8 7 1 10 C 1.42178 * 121.03336 * 179.99277 * 2 3 4 11 H 1.09568 * 118.88611 * -179.99097 * 3 2 4 12 H 1.09483 * 120.71544 * 179.97000 * 4 3 5 13 H 1.09500 * 118.77874 * 179.94795 * 5 4 6 14 H 1.09699 * 120.98783 * -179.99750 * 6 5 1 15 H 1.09563 * 118.93727 * -179.82751 * 7 1 8 16 H 1.09479 * 120.66970 * -179.67635 * 8 7 9 17 H 1.09578 * 118.80806 * -179.99054 * 9 8 10 18 H 1.09556 * 121.07841 * -179.98354 * 10 9 2 19 F 1.41815 * 60.00000 * 135.00000 * 5 4 3 20 F 1.41815 * 60.00000 * 135.00000 * 9 8 7 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4094 0.0000 0.0000 3 C 2.1153 1.2343 0.0000 4 C 1.4271 2.4164 -0.0004 5 C 0.0113 2.4185 -0.0007 6 C -0.6886 1.2435 -0.0008 7 C -0.7028 -1.2350 0.0002 8 C -0.0108 -2.4166 0.0001 9 C 1.4037 -2.4175 0.0008 10 C 2.1029 -1.2411 0.0003 11 H 3.2109 1.2174 0.0002 12 H 1.9592 3.3733 -0.0001 13 H -0.5144 3.3791 0.0002 14 H -1.7856 1.2395 -0.0015 15 H -1.7984 -1.2215 -0.0024 16 H -0.5412 -3.3744 -0.0059 17 H 1.9312 -3.3780 0.0015 18 H 3.1985 -1.2344 -0.0002 19 F 0.7216 3.2862 0.8677 20 F 0.6937 -3.2859 0.8685 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 : C2v RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 31 CYCLE: 1 TIME: 0.603 TIME LEFT: 24.00H GRAD.: 836.329 HEAT: 203.4377 CYCLE: 2 TIME: 0.614 TIME LEFT: 24.00H GRAD.: 341.871 HEAT: 141.6350 CYCLE: 3 TIME: 0.735 TIME LEFT: 24.00H GRAD.: 576.404 HEAT: 121.4694 CYCLE: 4 TIME: 0.552 TIME LEFT: 24.00H GRAD.: 557.658 HEAT: 89.56489 CYCLE: 5 TIME: 0.554 TIME LEFT: 24.00H GRAD.: 469.648 HEAT: 64.66336 CYCLE: 6 TIME: 0.551 TIME LEFT: 24.00H GRAD.: 289.250 HEAT: 41.74626 CYCLE: 7 TIME: 0.700 TIME LEFT: 24.00H GRAD.: 533.002 HEAT: 34.01449 CYCLE: 8 TIME: 0.311 TIME LEFT: 24.00H GRAD.: 426.625 HEAT: 10.03799 CYCLE: 9 TIME: 0.552 TIME LEFT: 24.00H GRAD.: 627.164 HEAT: 3.671676 CYCLE: 10 TIME: 0.257 TIME LEFT: 24.00H GRAD.: 179.851 HEAT:-13.41352 CYCLE: 11 TIME: 0.695 TIME LEFT: 24.00H GRAD.: 212.942 HEAT:-14.16441 CYCLE: 12 TIME: 0.290 TIME LEFT: 24.00H GRAD.: 136.675 HEAT:-21.33117 CYCLE: 13 TIME: 0.481 TIME LEFT: 24.00H GRAD.: 205.185 HEAT:-23.50663 CYCLE: 14 TIME: 0.515 TIME LEFT: 24.00H GRAD.: 121.786 HEAT:-23.72517 CYCLE: 15 TIME: 0.417 TIME LEFT: 24.00H GRAD.: 123.690 HEAT:-25.31573 CYCLE: 16 TIME: 0.716 TIME LEFT: 24.00H GRAD.: 131.354 HEAT:-25.37139 CYCLE: 17 TIME: 0.457 TIME LEFT: 24.00H GRAD.: 87.543 HEAT:-25.78853 CYCLE: 18 TIME: 0.477 TIME LEFT: 24.00H GRAD.: 52.656 HEAT:-26.06942 CYCLE: 19 TIME: 0.492 TIME LEFT: 24.00H GRAD.: 72.330 HEAT:-27.00094 CYCLE: 20 TIME: 0.260 TIME LEFT: 24.00H GRAD.: 42.755 HEAT:-27.19841 CYCLE: 21 TIME: 0.259 TIME LEFT: 24.00H GRAD.: 40.725 HEAT:-27.47113 CYCLE: 22 TIME: 0.260 TIME LEFT: 24.00H GRAD.: 56.680 HEAT:-27.81707 CYCLE: 23 TIME: 0.383 TIME LEFT: 24.00H GRAD.: 53.044 HEAT:-27.95720 CYCLE: 24 TIME: 0.242 TIME LEFT: 24.00H GRAD.: 22.144 HEAT:-28.27624 CYCLE: 25 TIME: 0.258 TIME LEFT: 24.00H GRAD.: 27.020 HEAT:-28.50456 CYCLE: 26 TIME: 0.258 TIME LEFT: 24.00H GRAD.: 24.727 HEAT:-28.68556 CYCLE: 27 TIME: 0.351 TIME LEFT: 24.00H GRAD.: 24.952 HEAT:-28.84840 CYCLE: 28 TIME: 0.244 TIME LEFT: 24.00H GRAD.: 19.555 HEAT:-28.92903 CYCLE: 29 TIME: 0.241 TIME LEFT: 24.00H GRAD.: 17.662 HEAT:-29.02111 CYCLE: 30 TIME: 0.344 TIME LEFT: 24.00H GRAD.: 20.316 HEAT:-29.11569 CYCLE: 31 TIME: 0.346 TIME LEFT: 24.00H GRAD.: 17.582 HEAT:-29.19712 CYCLE: 32 TIME: 0.345 TIME LEFT: 24.00H GRAD.: 19.796 HEAT:-29.26540 CYCLE: 33 TIME: 0.344 TIME LEFT: 24.00H GRAD.: 17.270 HEAT:-29.35505 CYCLE: 34 TIME: 0.343 TIME LEFT: 24.00H GRAD.: 16.211 HEAT:-29.45669 CYCLE: 35 TIME: 0.450 TIME LEFT: 24.00H GRAD.: 16.102 HEAT:-29.55755 CYCLE: 36 TIME: 0.348 TIME LEFT: 24.00H GRAD.: 14.982 HEAT:-29.63655 CYCLE: 37 TIME: 0.345 TIME LEFT: 24.00H GRAD.: 16.270 HEAT:-29.73618 CYCLE: 38 TIME: 0.343 TIME LEFT: 24.00H GRAD.: 12.377 HEAT:-29.82976 CYCLE: 39 TIME: 0.344 TIME LEFT: 24.00H GRAD.: 12.679 HEAT:-29.89115 CYCLE: 40 TIME: 0.345 TIME LEFT: 24.00H GRAD.: 8.017 HEAT:-29.93148 CYCLE: 41 TIME: 0.346 TIME LEFT: 24.00H GRAD.: 6.690 HEAT:-29.99491 CYCLE: 42 TIME: 0.347 TIME LEFT: 24.00H GRAD.: 12.177 HEAT:-30.04804 CYCLE: 43 TIME: 0.345 TIME LEFT: 23.99H GRAD.: 8.237 HEAT:-30.08226 CYCLE: 44 TIME: 0.343 TIME LEFT: 23.99H GRAD.: 8.599 HEAT:-30.10105 CYCLE: 45 TIME: 0.451 TIME LEFT: 23.99H GRAD.: 8.541 HEAT:-30.13060 CYCLE: 46 TIME: 0.349 TIME LEFT: 23.99H GRAD.: 6.054 HEAT:-30.14981 CYCLE: 47 TIME: 0.344 TIME LEFT: 23.99H GRAD.: 7.019 HEAT:-30.16549 CYCLE: 48 TIME: 0.348 TIME LEFT: 23.99H GRAD.: 5.683 HEAT:-30.18838 CYCLE: 49 TIME: 0.346 TIME LEFT: 23.99H GRAD.: 7.234 HEAT:-30.20456 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=5.0 PM3 Graphite F symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Thu Jul 17 16:38:26 1997 FINAL HEAT OF FORMATION = -30.21241 KCAL = -126.40871 KJ TOTAL ENERGY = -2187.04830 EV ELECTRONIC ENERGY = -10190.33336 EV POINT GROUP: C2 CORE-CORE REPULSION = 8003.28506 EV GRADIENT NORM = 4.85925 IONIZATION POTENTIAL = 9.12315 NO. OF FILLED LEVELS = 31 MOLECULAR WEIGHT = 166.170 SCF CALCULATIONS = 97 COMPUTATION TIME = 20.781 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.463601 -1.344858 KCAL/ANGSTROM 2 3 C BOND 1.458073 -0.751968 KCAL/ANGSTROM 3 3 C ANGLE 116.726214 -1.144260 KCAL/RADIAN 4 4 C BOND 1.335883 0.471528 KCAL/ANGSTROM 5 4 C ANGLE 122.206800 1.431446 KCAL/RADIAN 6 4 C DIHEDRAL -4.262343 1.768647 KCAL/RADIAN 7 5 C BOND 1.502469 -1.818127 KCAL/ANGSTROM 8 5 C ANGLE 122.497382 0.433332 KCAL/RADIAN 9 5 C DIHEDRAL -5.461774 -0.373316 KCAL/RADIAN 10 6 C BOND 1.504205 0.031436 KCAL/ANGSTROM 11 6 C ANGLE 112.845256 -2.731852 KCAL/RADIAN 12 6 C DIHEDRAL 13.215624 -0.202222 KCAL/RADIAN 13 7 C BOND 1.459654 0.082081 KCAL/ANGSTROM 14 7 C ANGLE 117.006927 0.232257 KCAL/RADIAN 15 7 C DIHEDRAL -173.066628 -0.354343 KCAL/RADIAN 16 8 C BOND 1.335901 -0.059270 KCAL/ANGSTROM 17 8 C ANGLE 122.160787 0.659559 KCAL/RADIAN 18 8 C DIHEDRAL -6.059672 0.837135 KCAL/RADIAN 19 9 C BOND 1.504653 -0.084221 KCAL/ANGSTROM 20 9 C ANGLE 121.942750 -1.157595 KCAL/RADIAN 21 9 C DIHEDRAL -3.967814 0.044396 KCAL/RADIAN 22 10 C BOND 1.343682 0.040650 KCAL/ANGSTROM 23 10 C ANGLE 121.720835 -0.107668 KCAL/RADIAN 24 10 C DIHEDRAL 176.786528 0.455716 KCAL/RADIAN 25 11 H BOND 1.097106 -0.018104 KCAL/ANGSTROM 26 11 H ANGLE 117.044597 0.107286 KCAL/RADIAN 27 11 H DIHEDRAL -181.768696 0.033498 KCAL/RADIAN 28 12 H BOND 1.096079 0.002333 KCAL/ANGSTROM 29 12 H ANGLE 121.313736 -0.007170 KCAL/RADIAN 30 12 H DIHEDRAL 182.036066 0.002980 KCAL/RADIAN 31 13 H BOND 1.116885 0.019621 KCAL/ANGSTROM 32 13 H ANGLE 108.135614 -0.187344 KCAL/RADIAN 33 13 H DIHEDRAL 240.301528 0.008850 KCAL/RADIAN 34 14 H BOND 1.097078 0.008261 KCAL/ANGSTROM 35 14 H ANGLE 116.229143 0.039720 KCAL/RADIAN 36 14 H DIHEDRAL -179.165187 0.110112 KCAL/RADIAN 37 15 H BOND 1.097103 0.001916 KCAL/ANGSTROM 38 15 H ANGLE 116.930266 -0.178842 KCAL/RADIAN 39 15 H DIHEDRAL -181.110581 0.016706 KCAL/RADIAN 40 16 H BOND 1.095627 -0.011629 KCAL/ANGSTROM 41 16 H ANGLE 121.632547 -0.099201 KCAL/RADIAN 42 16 H DIHEDRAL -178.627322 0.050265 KCAL/RADIAN 43 17 H BOND 1.117087 0.031848 KCAL/ANGSTROM 44 17 H ANGLE 108.176715 0.118815 KCAL/RADIAN 45 17 H DIHEDRAL -119.575012 0.286994 KCAL/RADIAN 46 18 H BOND 1.096810 -0.006707 KCAL/ANGSTROM 47 18 H ANGLE 116.407485 -0.074430 KCAL/RADIAN 48 18 H DIHEDRAL -178.561345 0.157862 KCAL/RADIAN 49 19 F BOND 1.369680 0.000754 KCAL/ANGSTROM 50 19 F ANGLE 111.181594 -0.047345 KCAL/RADIAN 51 19 F DIHEDRAL 138.585162 -0.076496 KCAL/RADIAN 52 20 F BOND 1.370121 0.160948 KCAL/ANGSTROM 53 20 F ANGLE 110.852423 -0.470181 KCAL/RADIAN 54 20 F DIHEDRAL 138.856856 -0.077286 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 1.46360 * 1 3 C 1.45807 * 116.72621 * 2 1 4 C 1.33588 * 122.20680 * -4.26234 * 3 2 1 5 C 1.50247 * 122.49738 * -5.46177 * 4 3 2 6 C 1.50421 * 112.84526 * 13.21562 * 5 4 3 7 C 1.45965 * 117.00693 * -173.06663 * 1 2 3 8 C 1.33590 * 122.16079 * -6.05967 * 7 1 2 9 C 1.50465 * 121.94275 * -3.96781 * 8 7 1 10 C 1.34368 * 121.72083 * 176.78653 * 2 3 4 11 H 1.09711 * 117.04460 * 178.23130 * 3 2 4 12 H 1.09608 * 121.31374 * -177.96393 * 4 3 5 13 H 1.11688 * 108.13561 * -119.69847 * 5 4 6 14 H 1.09708 * 116.22914 * -179.16519 * 6 5 1 15 H 1.09710 * 116.93027 * 178.88942 * 7 1 8 16 H 1.09563 * 121.63255 * -178.62732 * 8 7 9 17 H 1.11709 * 108.17672 * -119.57501 * 9 8 10 18 H 1.09681 * 116.40748 * -178.56134 * 10 9 2 19 F 1.36968 * 111.18159 * 138.58516 * 5 4 3 20 F 1.37012 * 110.85242 * 138.85686 * 9 8 7 MOLECULAR POINT GROUP : C2 EIGENVALUES -41.15768 -36.23988 -32.34823 -30.24689 -28.37664 -25.59103 -22.17261 -21.62914 -21.47321 -20.10136 -18.56559 -18.49137 -18.45330 -17.88828 -17.80977 -17.16071 -16.59034 -16.05408 -15.60940 -15.32043 -14.90118 -14.78971 -14.34635 -13.82091 -13.47680 -12.89333 -12.42127 -11.93058 -11.65015 -10.13212 -9.12315 -0.90296 -0.03060 1.16941 1.98898 2.38110 2.43765 2.63440 2.75394 3.05319 3.06991 3.10692 3.17589 3.61303 3.71264 3.78139 3.89988 3.90906 4.28072 4.55262 4.69049 4.86274 5.11968 5.25190 5.80679 5.82736 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.026293 4.0263 2 C -0.026619 4.0266 3 C -0.073090 4.0731 4 C -0.166293 4.1663 5 C 0.150077 3.8499 6 C -0.150916 4.1509 7 C -0.073969 4.0740 8 C -0.165324 4.1653 9 C 0.148707 3.8513 10 C -0.149154 4.1492 11 H 0.107219 0.8928 12 H 0.116686 0.8833 13 H 0.068274 0.9317 14 H 0.118655 0.8813 15 H 0.107458 0.8925 16 H 0.118041 0.8820 17 H 0.067834 0.9322 18 H 0.119614 0.8804 19 F -0.145141 7.1451 20 F -0.145766 7.1458 DIPOLE X Y Z TOTAL POINT-CHG. 0.001 -0.078 -1.640 1.642 HYBRID 0.001 -0.012 -0.316 0.316 SUM 0.002 -0.090 -1.956 1.958 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4636 0.0000 0.0000 3 C 2.1193 1.3023 0.0000 4 C 1.4328 2.4452 -0.0840 5 C -0.0530 2.4799 -0.3050 6 C -0.7049 1.1394 -0.1034 7 C -0.6628 -1.2910 0.1570 8 C 0.0162 -2.4412 0.1766 9 C 1.5029 -2.4920 -0.0495 10 C 2.1666 -1.1449 0.0209 11 H 3.2116 1.3108 0.1027 12 H 1.9357 3.4174 -0.0270 13 H -0.2404 2.8052 -1.3569 14 H -1.8010 1.1353 -0.0581 15 H -1.7531 -1.2782 0.2784 16 H -0.4854 -3.4020 0.3368 17 H 1.6863 -2.9099 -1.0691 18 H 3.2624 -1.1428 0.0661 19 F -0.6473 3.4353 0.4760 20 F 2.0973 -3.3763 0.8118 ATOMIC ORBITAL ELECTRON POPULATIONS 1.16189 0.92782 0.93961 0.99698 1.16135 0.92787 0.93815 0.99925 1.17723 0.98185 0.92428 0.98973 1.20313 0.95899 0.98920 1.01497 1.14346 0.89837 0.86436 0.94373 1.20296 0.99597 0.94373 1.00826 1.17782 0.98207 0.92399 0.99009 1.20346 0.95824 0.98882 1.01481 1.14423 0.89830 0.87606 0.93270 1.20254 0.99558 0.94245 1.00858 0.89278 0.88331 0.93173 0.88135 0.89254 0.88196 0.93217 0.88039 1.78434 1.86876 1.68830 1.80374 1.78465 1.86918 1.72981 1.76213 TOTAL CPU TIME: 20.82 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM