******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.00 CALC'D. * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * MMOK - APPLY MM CORRECTION TO CONH BARRIER * * * * CHARGE ON SYSTEM = 0 * * * * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES ***********************************************************************100BY100 AM1 MMOK GEO-OK PRECISE CHARGE=0 created by wmopcrt() for mopac 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 H 1.07184 * 1 3 C 1.38563 * 120.11891 * 1 2 4 C 1.52107 * 122.49109 * -1.81596 * 3 1 2 5 C 1.47014 * 112.18329 * 39.34921 * 4 3 1 6 C 1.18632 * 179.48661 * -61.15852 * 5 4 3 7 C 1.44868 * 179.65295 * 164.53381 * 6 5 3 8 H 1.07500 * 114.01407 * -112.54802 * 7 6 2 9 C 1.50690 * 119.53133 * -144.98361 * 7 6 8 10 H 1.07504 * 116.90213 * 141.61386 * 9 7 6 11 H 1.07437 * 117.38639 * -0.49420 * 9 7 6 12 C 1.48939 * 60.37336 * -109.12496 * 9 7 6 13 H 1.07495 * 118.64344 * -106.49299 * 12 9 7 14 H 1.07503 * 118.17185 * 107.33073 * 12 9 7 15 C 1.54283 * 110.56433 * -82.66128 * 4 3 1 16 F 1.32086 * 110.09280 * -59.89210 * 15 4 3 17 F 1.31853 * 110.78946 * 59.49592 * 15 4 3 18 F 1.31147 * 111.55465 * -179.72207 * 15 4 3 19 O 1.41623 * 111.74386 * 159.77539 * 4 3 1 20 C 1.33784 * 124.59669 * 31.54874 * 19 4 3 21 O 1.18290 * 120.96382 * 163.09730 * 20 19 4 22 N 1.36236 * 115.71058 * -18.70342 * 20 19 4 23 H 0.99499 * 114.72017 * -176.38325 * 22 20 19 24 C 1.38479 * 119.86731 * 179.70033 * 3 1 2 25 C 1.38838 * 120.10236 * 0.20946 * 24 3 1 26 H 1.07568 * 119.98926 * -179.57275 * 25 24 3 27 C 1.37950 * 119.96382 * 0.35210 * 25 24 3 28 H 1.07279 * 120.22874 * 179.89169 * 27 25 24 29 C 1.37926 * 120.15638 * -179.73137 * 1 2 3 30 Cl 1.74191 * 119.67569 * -0.12474 * 29 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 H 1.0718 0.0000 0.0000 3 C -0.6953 1.1986 0.0000 4 C 0.0039 2.5488 0.0407 5 C 1.2172 2.5708 -0.7893 6 C 2.2004 2.5809 -1.4530 7 C 3.4011 2.6019 -2.2633 8 H 4.2058 3.1741 -1.8382 9 C 3.2834 2.6087 -3.7656 10 H 3.9863 3.2168 -4.3058 11 H 2.2939 2.5892 -4.1838 12 C 3.7805 1.3883 -3.0715 13 H 4.8272 1.1511 -3.1326 14 H 3.1302 0.5339 -3.0189 15 C 0.3775 2.9222 1.4903 16 F -0.7101 2.9861 2.2371 17 F 1.1793 2.0164 2.0150 18 F 0.9770 4.0871 1.5485 19 O -0.8382 3.5898 -0.4209 20 C -2.1685 3.6094 -0.2804 21 O -2.7796 4.6136 -0.4122 22 N -2.7530 2.4069 -0.0191 23 H -3.7467 2.4285 0.0266 24 C -2.0801 1.1925 -0.0063 25 C -2.7711 -0.0117 -0.0082 26 H -3.8467 -0.0143 -0.0200 27 C -2.0776 -1.2041 0.0035 28 H -2.6073 -2.1370 0.0039 29 C -0.6929 -1.1926 0.0056 30 Cl 0.1825 -2.6985 0.0094 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 55 MOLECULAR MECHANICS CORRECTION APPLIED TO PEPTIDELINKAGE INTERATOMIC DISTANCES 0 C 1 H 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 H 2 1.071837 0.000000 C 3 1.385633 2.135257 0.000000 C 4 2.549109 2.763772 1.521071 0.000000 C 5 2.951868 2.693170 2.482658 1.470136 0.000000 C 6 3.689689 3.169503 3.522362 2.656428 1.186318 0.000000 C 7 4.843539 4.161474 4.885935 4.105103 2.634990 1.448684 H 8 5.580537 4.824463 5.594839 4.645072 3.224264 2.126470 C 9 5.636071 5.086814 5.656658 5.024513 3.623366 2.553716 H 10 6.691642 6.114052 6.673111 5.932728 4.522294 3.425233 H 11 5.428687 5.069714 5.326721 4.805432 3.561271 2.732421 C 12 5.064986 4.324194 5.431702 5.029442 3.630114 2.557071 H 13 5.868594 5.024066 6.349318 5.940338 4.532029 3.430101 H 14 4.381445 3.692653 4.918350 4.816066 3.574902 2.739825 C 15 3.301873 3.352894 2.518457 1.542831 2.454532 3.478802 F 16 3.798082 4.134779 2.863562 2.350567 3.611845 4.717150 F 17 3.084923 2.852652 2.871077 2.358580 2.858808 3.659009 F 18 4.478508 4.371667 3.679451 2.363687 2.796799 3.574134 O 19 3.710268 4.087991 2.432170 1.416234 2.323437 3.363917 C 20 4.220036 4.858601 2.839199 2.438675 3.577724 4.638936 O 21 5.401980 6.024018 4.022033 3.495204 4.504360 5.478632 N 22 3.656844 4.519168 2.386328 2.761198 4.047495 5.159679 H 23 4.464971 5.395973 3.290053 3.752564 5.032485 6.130274 C 24 2.397654 3.369952 1.384793 2.486903 3.658501 4.726829 C 25 2.771171 3.842997 2.402878 3.776138 4.815179 5.790066 H 26 3.846826 4.918645 3.376835 4.626075 5.737402 6.734700 C 27 2.401316 3.371769 2.771929 4.291653 5.072880 5.894810 H 28 3.371172 4.254736 3.844705 5.364364 6.117123 6.891637 C 29 1.379256 2.129906 2.391131 3.805845 4.294548 4.973666 Cl 30 2.704726 2.841336 3.994745 5.250460 5.429044 5.838036 1 0 C 7 H 8 C 9 H 10 H 11 C 12 ------------------------------------------------------------------------------ C 7 0.000000 H 8 1.075004 0.000000 C 9 1.506903 2.210286 0.000000 H 10 2.211884 2.477756 1.075035 0.000000 H 11 2.216856 3.082094 1.074372 1.809057 0.000000 C 12 1.506671 2.211576 1.489394 2.215661 2.211206 0.000000 H 13 2.212345 2.480819 2.215571 2.520046 3.096887 1.074955 H 14 2.218338 3.085720 2.210397 3.096269 2.506161 1.075034 C 15 4.830469 5.079092 6.013783 6.834038 5.998215 5.894298 F 16 6.107550 6.388119 7.219501 8.057158 7.099948 7.134371 F 17 4.856221 5.034557 6.180028 7.019447 6.324230 5.747480 F 18 4.755153 4.767360 5.978621 6.639712 6.069375 6.040499 O 19 4.726692 5.255727 5.397813 6.205404 4.997104 5.762357 C 20 5.997240 6.576237 6.547539 7.364712 6.015878 6.936453 O 21 6.758270 7.273286 7.212755 7.930196 6.638060 7.778798 N 22 6.553409 7.233394 7.107333 8.028037 6.545963 7.282978 H 23 7.507638 8.202141 7.989660 8.898875 7.364971 8.206070 C 24 6.092926 6.840647 6.701068 7.706119 6.207639 6.616705 C 25 7.071979 7.885139 7.592193 8.634539 7.060866 7.366717 H 26 8.025469 8.849563 8.470413 9.495487 7.862816 8.333944 C 27 7.045602 7.876648 7.581805 8.653639 7.143802 7.105947 H 28 7.981118 8.832841 8.451655 9.524270 7.993520 7.917726 C 29 6.025498 6.816471 6.669476 7.741132 6.385478 6.011745 Cl 30 6.604492 7.354485 7.213356 8.251100 7.071178 6.256213 0 H 13 H 14 C 15 F 16 F 17 F 18 ------------------------------------------------------------------------------ H 13 0.000000 H 14 1.809317 0.000000 C 15 6.656370 5.797705 0.000000 F 16 7.928562 6.956007 1.320855 0.000000 F 17 6.368216 5.598564 1.318525 2.135220 0.000000 F 18 6.734763 6.174350 1.311471 2.128997 2.132243 0.000000 O 19 6.737749 5.642359 2.361348 2.728621 3.532542 2.724066 C 20 7.944693 6.710769 3.176393 2.975381 4.360458 3.669725 O 21 8.789374 7.639681 4.055604 3.735040 5.320663 4.270098 N 22 8.290393 6.864337 3.513396 3.098304 4.444417 4.381055 H 23 9.226290 7.756066 4.404026 3.797167 5.328116 5.232683 C 24 7.581978 6.054486 3.357258 3.182231 3.922712 4.487993 C 25 8.297544 6.647420 4.557063 4.275032 4.879759 5.768205 H 26 9.288933 7.613942 5.361734 4.892404 5.790147 6.523086 C 27 7.940975 6.267159 5.026340 4.941330 5.002485 6.301975 H 28 8.713280 7.013562 6.059182 5.901947 5.969378 7.346641 C 29 6.768511 5.171498 4.503439 4.737199 4.223763 5.748424 Cl 30 6.801868 5.320543 5.815786 6.170456 5.219859 7.003262 1 0 O 19 C 20 O 21 N 22 H 23 C 24 ------------------------------------------------------------------------------ O 19 0.000000 C 20 1.337839 0.000000 O 21 2.194879 1.182904 0.000000 N 22 2.286311 1.362356 2.241604 0.000000 H 23 3.163621 1.994932 2.429538 0.994991 0.000000 C 24 2.731523 2.434033 3.515418 1.388449 2.075189 0.000000 C 25 4.108191 3.680997 4.642910 2.418674 2.628175 1.388382 H 26 4.711863 4.001977 4.765512 2.656777 2.445258 2.139548 C 27 4.969683 4.822764 5.874653 3.673706 3.997770 2.396627 H 28 6.008861 5.770182 6.765630 4.546312 4.705582 3.371005 C 29 4.803515 5.031716 6.183892 4.147385 4.736892 2.759147 Cl 30 6.385118 6.738046 7.900576 5.889258 6.459494 4.501054 0 C 25 H 26 C 27 H 28 C 29 Cl 30 ------------------------------------------------------------------------------ C 25 0.000000 H 26 1.075682 0.000000 C 27 1.379505 2.132167 0.000000 H 28 2.131677 2.458212 1.072788 0.000000 C 29 2.390351 3.366869 1.384756 2.134689 0.000000 Cl 30 3.992912 4.841560 2.709478 2.845716 1.741910 0.000000 CYCLE: 1 TIME: 0.18 TIME LEFT: 3599.7 GRAD.: 355.525 HEAT:-107.1790 CYCLE: 2 TIME: 0.18 TIME LEFT: 3599.5 GRAD.: 145.809 HEAT:-112.8673 CYCLE: 3 TIME: 0.17 TIME LEFT: 3599.3 GRAD.: 152.735 HEAT:-114.4029 CYCLE: 4 TIME: 0.23 TIME LEFT: 3599.1 GRAD.: 109.340 HEAT:-116.7827 CYCLE: 5 TIME: 0.16 TIME LEFT: 3598.9 GRAD.: 97.314 HEAT:-117.0437 CYCLE: 6 TIME: 0.16 TIME LEFT: 3598.8 GRAD.: 68.803 HEAT:-117.2610 CYCLE: 7 TIME: 0.18 TIME LEFT: 3598.6 GRAD.: 58.979 HEAT:-117.3911 CYCLE: 8 TIME: 0.15 TIME LEFT: 3598.4 GRAD.: 42.097 HEAT:-117.5702 CYCLE: 9 TIME: 0.18 TIME LEFT: 3598.3 GRAD.: 38.033 HEAT:-117.6394 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 10 TIME: 0.10 TIME LEFT: 3598.2 GRAD.: 54.640 HEAT:-117.6395 CYCLE: 11 TIME: 0.17 TIME LEFT: 3598.0 GRAD.: 56.588 HEAT:-117.8282 CYCLE: 12 TIME: 0.25 TIME LEFT: 3597.7 GRAD.: 101.377 HEAT:-117.9484 CYCLE: 13 TIME: 0.24 TIME LEFT: 3597.5 GRAD.: 59.564 HEAT:-118.2088 CYCLE: 14 TIME: 0.26 TIME LEFT: 3597.2 GRAD.: 77.089 HEAT:-118.2228 CYCLE: 15 TIME: 0.16 TIME LEFT: 3597.1 GRAD.: 54.505 HEAT:-118.3628 CYCLE: 16 TIME: 0.16 TIME LEFT: 3596.9 GRAD.: 51.136 HEAT:-118.4075 CYCLE: 17 TIME: 0.16 TIME LEFT: 3596.8 GRAD.: 42.986 HEAT:-118.4901 CYCLE: 18 TIME: 0.09 TIME LEFT: 3596.7 GRAD.: 56.844 HEAT:-118.7318 CYCLE: 19 TIME: 0.24 TIME LEFT: 3596.4 GRAD.: 63.560 HEAT:-118.7464 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 20 TIME: 0.24 TIME LEFT: 3596.2 GRAD.: 70.835 HEAT:-118.7517 CYCLE: 21 TIME: 0.25 TIME LEFT: 3595.9 GRAD.: 48.988 HEAT:-118.8432 CYCLE: 22 TIME: 0.10 TIME LEFT: 3595.8 GRAD.: 47.115 HEAT:-118.8828 CYCLE: 23 TIME: 0.08 TIME LEFT: 3595.8 GRAD.: 21.254 HEAT:-118.9406 CYCLE: 24 TIME: 0.24 TIME LEFT: 3595.5 GRAD.: 21.108 HEAT:-118.9553 CYCLE: 25 TIME: 0.08 TIME LEFT: 3595.4 GRAD.: 29.882 HEAT:-118.2161 CYCLE: 26 TIME: 0.08 TIME LEFT: 3595.4 GRAD.: 27.310 HEAT:-114.3819 CYCLE: 27 TIME: 0.08 TIME LEFT: 3595.3 GRAD.: 36.062 HEAT:-115.9819 CYCLE: 28 TIME: 0.08 TIME LEFT: 3595.2 GRAD.: 37.861 HEAT:-108.4102 CYCLE: 29 TIME: 0.08 TIME LEFT: 3595.1 GRAD.: 53.848 HEAT:-105.8221 CYCLE: 30 TIME: 0.19 TIME LEFT: 3594.9 GRAD.: 29.006 HEAT:-48.31796 CYCLE: 31 TIME: 0.17 TIME LEFT: 3594.7 GRAD.: 38.843 HEAT: 25.54461 CYCLE: 32 TIME: 0.17 TIME LEFT: 3594.6 GRAD.: 45.101 HEAT:-86.86664 CYCLE: 33 TIME: 0.16 TIME LEFT: 3594.4 GRAD.: 30.893 HEAT:-71.26195 CYCLE: 34 TIME: 0.19 TIME LEFT: 3594.2 GRAD.: 44.271 HEAT:-73.27885 CYCLE: 35 TIME: 0.16 TIME LEFT: 3594.1 GRAD.: 53.310 HEAT:-81.22255 HEAT OF FORMATION IS ESSENTIALLY STATIONARY ------------------------------------------------------------------------------- AM1 MMOK GEO-OK PRECISE CHARGE=0 created by wmopcrt() for mopac PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION VERSION 6.00 FINAL HEAT OF FORMATION = -41.13867 KCAL TOTAL ENERGY = -4590.65241 EV ELECTRONIC ENERGY = -26655.69716 EV CORE-CORE REPULSION = 22065.04475 EV GRADIENT NORM = 56.02507 IONIZATION POTENTIAL = 9.42614 NO. OF FILLED LEVELS = 55 MOLECULAR WEIGHT = 315.679 SCF CALCULATIONS = 73 COMPUTATION TIME = 6.188 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 H BOND 1.103269 -0.252585 KCAL/ANGSTROM 2 3 C BOND 1.392144 -7.238086 KCAL/ANGSTROM 3 3 C ANGLE 119.773178 13.178591 KCAL/RADIAN 4 4 C BOND 1.506827 -3.557868 KCAL/ANGSTROM 5 4 C ANGLE 122.021017 21.042666 KCAL/RADIAN 6 4 C DIHEDRAL 358.822034 -4.268826 KCAL/RADIAN 7 5 C BOND 1.442837 -0.654508 KCAL/ANGSTROM 8 5 C ANGLE 112.321703 0.043092 KCAL/RADIAN 9 5 C DIHEDRAL 39.819218 0.553204 KCAL/RADIAN 10 6 C BOND 1.196853 -0.553211 KCAL/ANGSTROM 11 6 C ANGLE 181.177114 0.040355 KCAL/RADIAN 12 6 C DIHEDRAL 319.243380 0.000133 KCAL/RADIAN 13 7 C BOND 1.414298 1.330029 KCAL/ANGSTROM 14 7 C ANGLE 180.852527 0.163602 KCAL/RADIAN 15 7 C DIHEDRAL 147.989877 0.014040 KCAL/RADIAN 16 8 H BOND 1.112742 0.265002 KCAL/ANGSTROM 17 8 H ANGLE 112.381493 -0.342720 KCAL/RADIAN 18 8 H DIHEDRAL 286.024181 -0.016664 KCAL/RADIAN 19 9 C BOND 1.523733 8.943880 KCAL/ANGSTROM 20 9 C ANGLE 119.950743 0.609570 KCAL/RADIAN 21 9 C DIHEDRAL 215.112185 0.000291 KCAL/RADIAN 22 10 H BOND 1.104466 0.050708 KCAL/ANGSTROM 23 10 H ANGLE 117.283240 -1.049144 KCAL/RADIAN 24 10 H DIHEDRAL 140.514265 0.000304 KCAL/RADIAN 25 11 H BOND 1.104898 0.617359 KCAL/ANGSTROM 26 11 H ANGLE 118.831446 -0.128792 KCAL/RADIAN 27 11 H DIHEDRAL 359.671721 -0.112367 KCAL/RADIAN 28 12 C BOND 1.495423 1.947091 KCAL/ANGSTROM 29 12 C ANGLE 60.362328 5.768175 KCAL/RADIAN 30 12 C DIHEDRAL 250.527528 -0.049728 KCAL/RADIAN 31 13 H BOND 1.105036 0.361898 KCAL/ANGSTROM 32 13 H ANGLE 119.445170 0.034189 KCAL/RADIAN 33 13 H DIHEDRAL 252.644589 -0.102790 KCAL/RADIAN 34 14 H BOND 1.104960 0.411950 KCAL/ANGSTROM 35 14 H ANGLE 119.101678 -0.018096 KCAL/RADIAN 36 14 H DIHEDRAL 108.795883 0.058806 KCAL/RADIAN 37 15 C BOND 1.601666 -1.248454 KCAL/ANGSTROM 38 15 C ANGLE 110.270276 0.314796 KCAL/RADIAN 39 15 C DIHEDRAL 277.652011 -0.012226 KCAL/RADIAN 40 16 F BOND 1.370288 0.274575 KCAL/ANGSTROM 41 16 F ANGLE 113.211990 0.050861 KCAL/RADIAN 42 16 F DIHEDRAL 300.114102 0.271139 KCAL/RADIAN 43 17 F BOND 1.369445 0.470016 KCAL/ANGSTROM 44 17 F ANGLE 113.857895 0.343060 KCAL/RADIAN 45 17 F DIHEDRAL 60.067845 0.109407 KCAL/RADIAN 46 18 F BOND 1.367336 0.234997 KCAL/ANGSTROM 47 18 F ANGLE 113.857550 0.495669 KCAL/RADIAN 48 18 F DIHEDRAL 180.483256 -0.116557 KCAL/RADIAN 49 19 O BOND 1.429366 -15.260352 KCAL/ANGSTROM 50 19 O ANGLE 112.199353 -25.565005 KCAL/RADIAN 51 19 O DIHEDRAL 159.701072 -4.836386 KCAL/RADIAN 52 20 C BOND 1.376969 0.239779 KCAL/ANGSTROM 53 20 C ANGLE 123.516784 -5.505096 KCAL/RADIAN 54 20 C DIHEDRAL 31.196923 -15.673935 KCAL/RADIAN 55 21 O BOND 1.231508 -0.206948 KCAL/ANGSTROM 56 21 O ANGLE 114.972629 1.210842 KCAL/RADIAN 57 21 O DIHEDRAL 161.327469 -0.544527 KCAL/RADIAN 58 22 N BOND 1.394364 13.695779 KCAL/ANGSTROM 59 22 N ANGLE 118.063496 -12.671621 KCAL/RADIAN 60 22 N DIHEDRAL 339.319493 -5.868945 KCAL/RADIAN 61 23 H BOND 0.994781 0.842845 KCAL/ANGSTROM 62 23 H ANGLE 118.485930 -0.684409 KCAL/RADIAN 63 23 H DIHEDRAL 183.287581 -0.020146 KCAL/RADIAN 64 24 C BOND 1.427770 5.978569 KCAL/ANGSTROM 65 24 C ANGLE 119.467573 -4.734956 KCAL/RADIAN 66 24 C DIHEDRAL 178.976452 0.940033 KCAL/RADIAN 67 25 C BOND 1.406744 -11.806301 KCAL/ANGSTROM 68 25 C ANGLE 119.851419 -15.492422 KCAL/RADIAN 69 25 C DIHEDRAL 0.817737 -3.719460 KCAL/RADIAN 70 26 H BOND 1.100554 -1.013316 KCAL/ANGSTROM 71 26 H ANGLE 120.566238 -0.002592 KCAL/RADIAN 72 26 H DIHEDRAL 179.898176 -0.136644 KCAL/RADIAN 73 27 C BOND 1.384928 0.060401 KCAL/ANGSTROM 74 27 C ANGLE 120.089878 -9.549259 KCAL/RADIAN 75 27 C DIHEDRAL 0.125458 -2.099037 KCAL/RADIAN 76 28 H BOND 1.102128 -0.071617 KCAL/ANGSTROM 77 28 H ANGLE 119.869687 -0.108963 KCAL/RADIAN 78 28 H DIHEDRAL 179.396738 0.003090 KCAL/RADIAN 79 29 C BOND 1.395931 6.207269 KCAL/ANGSTROM 80 29 C ANGLE 120.134839 12.061435 KCAL/RADIAN 81 29 C DIHEDRAL 180.438119 2.441087 KCAL/RADIAN 82 30 Cl BOND 1.695500 -1.791855 KCAL/ANGSTROM 83 30 Cl ANGLE 119.805621 0.534967 KCAL/RADIAN 84 30 Cl DIHEDRAL 359.631927 -0.620224 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 H 1.10327 * 1 3 C 1.39214 * 119.77318 * 1 2 4 C 1.50683 * 122.02102 * -1.17797 * 3 1 2 5 C 1.44284 * 112.32170 * 39.81922 * 4 3 1 6 C 1.19685 * 178.82289 * 139.24338 * 5 4 3 7 C 1.41430 * 179.14747 * -32.01012 * 6 5 3 8 H 1.11274 * 112.38149 * -73.97582 * 7 6 2 9 C 1.52373 * 119.95074 * -144.88781 * 7 6 8 10 H 1.10447 * 117.28324 * 140.51426 * 9 7 6 11 H 1.10490 * 118.83145 * -0.32828 * 9 7 6 12 C 1.49542 * 60.36233 * -109.47247 * 9 7 6 13 H 1.10504 * 119.44517 * -107.35541 * 12 9 7 14 H 1.10496 * 119.10168 * 108.79588 * 12 9 7 15 C 1.60167 * 110.27028 * -82.34799 * 4 3 1 16 F 1.37029 * 113.21199 * -59.88590 * 15 4 3 17 F 1.36945 * 113.85789 * 60.06785 * 15 4 3 18 F 1.36734 * 113.85755 * -179.51674 * 15 4 3 19 O 1.42937 * 112.19935 * 159.70107 * 4 3 1 20 C 1.37697 * 123.51678 * 31.19692 * 19 4 3 21 O 1.23151 * 114.97263 * 161.32747 * 20 19 4 22 N 1.39436 * 118.06350 * -20.68051 * 20 19 4 23 H 0.99478 * 118.48593 * -176.71242 * 22 20 19 24 C 1.42777 * 119.46757 * 178.97645 * 3 1 2 25 C 1.40674 * 119.85142 * 0.81774 * 24 3 1 26 H 1.10055 * 120.56624 * 179.89818 * 25 24 3 27 C 1.38493 * 120.08988 * 0.12546 * 25 24 3 28 H 1.10213 * 119.86969 * 179.39674 * 27 25 24 29 C 1.39593 * 120.13484 * -179.56188 * 1 2 3 30 Cl 1.69550 * 119.80562 * -0.36807 * 29 1 2 INTERATOMIC DISTANCES 0 C 1 H 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 H 2 1.103269 0.000000 C 3 1.392144 2.163477 0.000000 C 4 2.536364 2.757673 1.506827 0.000000 C 5 2.924955 2.669979 2.450262 1.442837 0.000000 C 6 3.686300 3.165396 3.508675 2.639552 1.196853 0.000000 C 7 4.808983 4.125395 4.838076 4.053842 2.611080 1.414298 H 8 5.258251 4.411506 5.416698 4.594737 3.202927 2.106398 C 9 5.975028 5.438803 5.832407 4.993511 3.626071 2.544367 H 10 6.971781 6.358670 6.848801 5.923050 4.546932 3.436303 H 11 6.061989 5.712030 5.695118 4.810963 3.609492 2.774629 C 12 5.302907 4.696723 5.478077 4.993509 3.621084 2.544418 H 13 5.966487 5.247476 6.329146 5.929235 4.546746 3.443627 H 14 4.873031 4.441423 5.057469 4.814712 3.604611 2.778182 C 15 3.319285 3.358632 2.551103 1.601666 2.484802 3.512350 F 16 3.889077 4.213784 2.982194 2.484566 3.703959 4.810781 F 17 3.182146 2.922476 2.994905 2.492997 2.974840 3.776721 F 18 4.558913 4.430047 3.776477 2.491286 2.909509 3.669087 O 19 3.719031 4.103049 2.437450 1.429366 2.300660 3.329043 C 20 4.239752 4.898615 2.852459 2.472394 3.584740 4.638801 O 21 5.465636 6.085785 4.078375 3.521734 4.488477 5.439762 N 22 3.724316 4.619114 2.459330 2.855761 4.103458 5.212579 H 23 4.526680 5.490579 3.359847 3.846644 5.092105 6.187386 C 24 2.435606 3.438713 1.427770 2.522483 3.663494 4.740240 C 25 2.812884 3.916091 2.452944 3.818264 4.825087 5.808733 H 26 3.913393 5.016562 3.456183 4.703906 5.778828 6.780199 C 27 2.438764 3.439036 2.812051 4.318064 5.074461 5.911617 H 28 3.435868 4.346537 3.914109 5.420106 6.147818 6.936830 C 29 1.395931 2.170757 2.415645 3.812303 4.282361 4.981440 Cl 30 2.678847 2.840050 3.972863 5.212441 5.384986 5.823327 1 0 C 7 H 8 C 9 H 10 H 11 C 12 ------------------------------------------------------------------------------ C 7 0.000000 H 8 1.112742 0.000000 C 9 1.523733 2.266665 0.000000 H 10 2.254875 2.548134 1.104466 0.000000 H 11 2.272952 3.172501 1.104898 1.837012 0.000000 C 12 1.518035 2.263373 1.495423 2.253489 2.251736 0.000000 H 13 2.256528 2.554895 2.254350 2.581032 3.163246 1.105036 H 14 2.268644 3.170875 2.250452 3.163058 2.572226 1.104960 C 15 4.828481 5.047816 5.920587 6.692303 5.865181 6.035189 F 16 6.162809 6.417301 7.193649 7.987623 7.035714 7.312815 F 17 4.930554 4.911254 6.248421 6.963929 6.423858 6.150574 F 18 4.807011 4.902656 5.758558 6.360664 5.689271 6.178102 O 19 4.655029 5.343557 5.219806 6.128125 4.741535 5.506675 C 20 5.959435 6.692556 6.440646 7.374881 5.856574 6.676940 O 21 6.674914 7.419217 6.957629 7.811654 6.241563 7.401493 N 22 6.564062 7.294971 7.185533 8.196164 6.690771 7.149722 H 23 7.522908 8.277440 8.082033 9.096250 7.529140 8.048131 C 24 6.067473 6.742796 6.884484 7.933353 6.574348 6.579269 C 25 7.050340 7.717707 7.892047 8.968470 7.631779 7.381210 H 26 8.027685 8.740168 8.776452 9.860804 8.426447 8.312932 C 27 7.026201 7.600929 7.996168 9.059986 7.908143 7.253098 H 28 7.989709 8.554617 8.943824 10.009444 8.870899 8.110199 C 29 6.000968 6.460496 7.112605 8.130379 7.193431 6.274321 Cl 30 6.572340 6.869379 7.756517 8.699384 8.033155 6.678605 0 H 13 H 14 C 15 F 16 F 17 F 18 ------------------------------------------------------------------------------ H 13 0.000000 H 14 1.832632 0.000000 C 15 6.875104 6.066921 0.000000 F 16 8.180138 7.248052 1.370288 0.000000 F 17 6.822098 6.263797 1.369445 2.174818 0.000000 F 18 7.015910 6.405640 1.367336 2.169600 2.172124 0.000000 O 19 6.551182 5.273203 2.423438 2.876097 3.660543 2.849873 C 20 7.732093 6.298043 3.250934 3.123397 4.498830 3.805932 O 21 8.488824 7.067746 4.098589 3.854315 5.430936 4.328876 N 22 8.144963 6.627303 3.656776 3.316541 4.655051 4.580989 H 23 9.046618 7.469039 4.541560 4.000974 5.523743 5.430929 C 24 7.476821 6.015951 3.442221 3.347959 4.088270 4.632963 C 25 8.186627 6.697977 4.645139 4.438021 5.038499 5.918372 H 26 9.143758 7.577579 5.485634 5.087126 5.977204 6.708913 C 27 7.911220 6.564103 5.090544 5.073064 5.133850 6.428710 H 28 8.701165 7.367459 6.148315 6.051956 6.116850 7.497865 C 29 6.841569 5.699216 4.536883 4.838214 4.319917 5.843809 Cl 30 6.993240 6.148662 5.798894 6.209765 5.255026 7.044496 1 0 O 19 C 20 O 21 N 22 H 23 C 24 ------------------------------------------------------------------------------ O 19 0.000000 C 20 1.376969 0.000000 O 21 2.201022 1.231508 0.000000 N 22 2.376304 1.394364 2.350380 0.000000 H 23 3.270402 2.063241 2.611106 0.994781 0.000000 C 24 2.767353 2.440717 3.603692 1.411228 2.097902 0.000000 C 25 4.163000 3.713849 4.777218 2.441590 2.646194 1.406744 H 26 4.803994 4.066622 4.946384 2.687974 2.466655 2.182835 C 27 5.012831 4.853414 5.997461 3.706995 4.022046 2.418777 H 28 6.082713 5.828704 6.924443 4.596408 4.741393 3.418507 C 29 4.832530 5.063260 6.284358 4.205995 4.788132 2.794780 Cl 30 6.366606 6.723825 7.950294 5.901385 6.461978 4.490195 0 C 25 H 26 C 27 H 28 C 29 Cl 30 ------------------------------------------------------------------------------ C 25 0.000000 H 26 1.100554 0.000000 C 27 1.384928 2.150136 0.000000 H 28 2.157096 2.473150 1.102128 0.000000 C 29 2.421546 3.417194 1.412220 2.185189 0.000000 Cl 30 3.975138 4.840108 2.690054 2.852941 1.695500 0.000000 EIGENVALUES -52.02666 -48.76754 -48.68819 -42.23068 -39.90304 -39.28574 -38.48133 -38.00117 -36.15224 -34.80258 -32.65081 -31.04742 -29.41027 -26.02105 -25.41603 -24.74555 -24.05111 -23.63596 -21.61812 -20.80818 -20.12252 -19.71037 -19.36810 -19.10783 -18.49774 -17.59148 -17.26728 -17.01199 -16.52964 -16.46627 -16.05169 -15.56891 -15.41052 -15.35921 -15.11909 -14.81668 -14.75699 -14.49276 -14.46195 -14.39960 -13.96664 -13.78355 -13.61532 -13.31701 -13.17301 -12.74823 -12.70127 -12.27465 -12.12489 -11.99547 -11.76922 -11.15728 -10.76938 -10.62791 -9.42614 -0.77309 -0.46622 0.21233 0.56472 0.86993 0.93143 1.09728 1.35486 1.84384 1.98483 2.39023 2.50116 2.83519 2.88891 3.23618 3.28690 3.31232 3.33697 3.38774 3.42838 3.57712 3.62612 3.71183 3.91871 4.11282 4.14906 4.22578 4.25258 4.48652 4.55773 4.57150 4.58195 4.63430 4.86729 4.92637 5.86469 6.03442 6.39951 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.0465 4.0465 2 H 0.1670 0.8330 3 C -0.1667 4.1667 4 C 0.2767 3.7233 5 C -0.2160 4.2160 6 C -0.0109 4.0109 7 C -0.0971 4.0971 8 H 0.1463 0.8537 9 C -0.1832 4.1832 10 H 0.1190 0.8810 11 H 0.1262 0.8738 12 C -0.1891 4.1891 13 H 0.1178 0.8822 14 H 0.1209 0.8791 15 C 0.3970 3.6030 16 F -0.1607 7.1607 17 F -0.1574 7.1574 18 F -0.1446 7.1446 19 O -0.2347 6.2347 20 C 0.4184 3.5816 21 O -0.2960 6.2960 22 N -0.3391 5.3391 23 H 0.2678 0.7322 24 C 0.1136 3.8864 25 C -0.1706 4.1706 26 H 0.1492 0.8508 27 C -0.0680 4.0680 28 H 0.1567 0.8433 29 C -0.0995 4.0995 30 Cl 0.0036 6.9964 DIPOLE X Y Z TOTAL POINT-CHG. 0.333 -3.815 -2.902 4.805 HYBRID -0.468 -0.352 0.382 0.699 SUM -0.135 -4.167 -2.521 4.872 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 H 1.1033 0.0000 0.0000 3 C -0.6913 1.2084 0.0000 4 C 0.0207 2.5361 0.0263 5 C 1.1982 2.5432 -0.8075 6 C 2.1691 2.5717 -1.5067 7 C 3.3195 2.5848 -2.3293 8 H 4.2623 2.5405 -1.7400 9 C 3.3254 3.4011 -3.6160 10 H 4.2556 3.9398 -3.8695 11 H 2.4190 3.9706 -3.8898 12 C 3.2987 1.9077 -3.6878 13 H 4.2058 1.3629 -4.0066 14 H 2.3736 1.4020 -4.0183 15 C 0.4326 2.9153 1.5269 16 F -0.6408 3.0138 2.3731 17 F 1.2700 2.0071 2.1177 18 F 1.0766 4.1165 1.6369 19 O -0.8097 3.6034 -0.4369 20 C -2.1770 3.6276 -0.2762 21 O -2.6949 4.7386 -0.3948 22 N -2.8318 2.4186 -0.0445 23 H -3.8243 2.4218 0.0231 24 C -2.1189 1.2009 -0.0222 25 C -2.8127 -0.0229 -0.0264 26 H -3.9129 -0.0424 -0.0418 27 C -2.1129 -1.2179 -0.0064 28 H -2.6603 -2.1744 0.0003 29 C -0.7008 -1.2072 0.0092 30 Cl 0.1484 -2.6747 0.0110 ATOMIC ORBITAL ELECTRON POPULATIONS 1.21501 1.00409 0.88527 0.94211 0.83304 1.19903 0.90242 0.93027 1.13496 1.17319 0.84608 0.84493 0.85905 1.19426 0.94738 1.06250 1.01188 1.19878 0.92323 0.95377 0.93509 1.17496 0.94317 1.09462 0.88437 0.85371 1.22687 1.04999 0.94066 0.96567 0.88104 0.87378 1.22580 1.04764 0.95668 0.95902 0.88219 0.87911 1.21225 0.75468 0.75630 0.87980 1.92453 1.57595 1.95544 1.70480 1.92422 1.71616 1.68574 1.83128 1.92400 1.81039 1.45484 1.95534 1.86783 1.18339 1.43250 1.75100 1.20620 0.79202 0.83473 0.74869 1.91623 1.69638 1.19114 1.49228 1.44983 1.11401 1.03547 1.73982 0.73216 1.18988 0.89324 0.84923 0.95406 1.21281 0.99551 0.89536 1.06690 0.85077 1.22056 0.91665 0.97975 0.95102 0.84328 1.21036 0.92143 0.88747 1.08025 1.98180 1.75616 1.29592 1.96255 TOTAL CPU TIME: 6.19 SECONDS == MOPAC DONE ==