1 ******************************************************************************* 2 AM1 CALCULATION RESULTS 3 ******************************************************************************* 4 * AMPAC Version 4.0 5 * Presented by: 6 * 7 * Semichem, Inc. 8 * 12715 West 66th Terrace 9 * Shawnee, KS 66216 10 * (913) 268-3271 11 * (913) 268-3445 (fax) 12 * 13 * STEP1 - 2-D GRID CALCULATION TO BE PERFORMED 14 * PRECISE - OPTIMIZATION CRITERIA TO BE INCREASED BY 10 TIMES, 15 * - S.C.F. CRITERIA BY 100 TIMES, 16 * - AND USE ACCURATE FINITE DIFFERENCE FORMULA IN HESSIAN 17 * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED 18 * T= - A TIME OF200000.0 SECONDS REQUESTED 19 * 20 * CHARGE ON SYSTEM = 0 21 * 22 * AM1 - THE AM1 HAMILTONIAN TO BE USED 23 ******************************************************************************* 24 AM1 CHARGE=0 PRECISE T=200000 NOINTER STEP1=1.0 STEP2=1.0 25 symmetrisch hexaheliceen 26 1,16 dibroom, switch naar spiegelbeeld van dbrhexsym1 TS 27 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE 28 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) 29 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 30 1 C 31 2 C 1.44402 * 1 32 3 C 1.42016 * 116.70638 * 1 2 33 4 C 1.44415 * 124.45421 * 160.55038 * 1 2 3 34 5 C 1.45031 * 129.03122 * -33.00048 2 1 4 35 6 C 1.41447 * 116.74531 * -19.86550 * 2 1 3 36 7 C 1.41569 * 125.55119 * -58.36854 * 5 2 1 37 8 C 1.42183 * 117.49397 * 132.40296 * 5 2 1 38 9 Br 1.87271 * 119.92079 * -24.03611 * 7 5 2 39 10 C 1.38851 * 120.11518 * 168.99703 * 7 5 2 40 11 C 1.43573 * 118.32359 * 22.95918 * 8 5 2 41 12 C 1.41106 * 119.67980 * -166.45759 * 8 5 2 42 13 C 1.38162 * 119.86757 * -9.53025 * 12 8 5 43 14 H 1.10114 * 120.53779 * -176.68088 * 10 7 5 44 15 C 1.36065 * 119.24756 * 4.95499 * 11 8 5 45 16 H 1.09930 * 118.54704 * 179.45617 * 11 8 5 46 17 H 1.09945 * 120.79851 * 177.88804 * 13 12 8 47 18 H 1.09991 * 119.18417 * 172.79802 * 12 8 5 48 19 H 1.10014 * 121.56873 * 169.09990 * 15 11 8 49 20 C 1.42267 * 119.70162 * 30.68475 * 6 2 1 50 21 C 1.36483 * 119.12206 * -15.85773 * 20 6 2 51 22 H 1.09933 * 118.94960 * 165.05149 * 20 6 2 52 23 H 1.09948 * 121.80691 * 177.62582 * 21 20 6 53 24 C 1.42887 * 121.06519 * 162.33556 * 3 1 2 54 25 C 1.36541 * 119.02093 * -18.42767 * 24 3 1 55 26 H 1.09959 * 118.88609 * 168.65927 * 24 3 1 56 27 C 1.41377 * 116.82186 * -136.21677 * 4 1 2 57 28 H 1.09923 * 121.92950 * -168.73969 * 25 24 3 58 29 C 1.43526 * 119.17268 * 143.38422 * 27 4 1 59 30 C 1.44856 * 129.04971 * 33.00000 4 1 2 60 31 C 1.41655 * 124.49931 * 59.74777 * 30 4 1 61 32 C 1.42020 * 117.88555 * -132.92511 * 30 4 1 62 33 Br 1.87691 * 119.60963 * 22.65713 * 31 30 4 63 34 C 1.38799 * 119.95303 * -170.84109 * 31 30 4 64 35 C 1.43629 * 118.11629 * -21.71185 * 32 30 4 65 36 C 1.41118 * 119.45624 * 168.18095 * 32 30 4 66 37 C 1.38193 * 119.83481 * 9.73890 * 36 32 30 67 38 H 1.10108 * 120.60604 * 176.91816 * 34 31 30 68 39 H 1.09922 * 118.55626 * 179.57898 * 35 32 30 69 40 H 1.09954 * 120.71229 * -178.09540 * 37 36 32 70 41 H 1.09985 * 119.21370 * -172.73966 * 36 32 30 71 42 H 1.10013 * 117.85124 * -172.59841 * 29 27 4 72 73 CARTESIAN COORDINATES 74 NO. ATOM X Y Z 75 1 6 0.0000 0.0000 0.0000 76 2 6 1.4440 0.0000 0.0000 77 3 6 -0.6382 1.2687 0.0000 78 4 6 -0.8170 -1.1229 -0.3965 79 5 6 2.3573 -1.0952 0.2640 80 6 6 2.0806 1.1880 -0.4292 81 7 6 2.4065 -1.8569 1.4563 82 8 6 3.4314 -1.2885 -0.6475 83 9 35 1.7655 -1.1276 3.0577 84 10 6 3.1624 -3.0204 1.5091 85 11 6 3.8601 -0.1719 -1.4416 86 12 6 4.1721 -2.4889 -0.6101 87 13 6 3.9847 -3.3809 0.4282 88 14 1 3.1625 -3.6469 2.4146 89 15 6 3.3008 1.0499 -1.2276 90 16 1 4.6961 -0.3148 -2.1410 91 17 1 4.5282 -4.3363 0.4546 92 18 1 4.9209 -2.6817 -1.3924 93 19 1 3.7166 1.9613 -1.6822 94 20 6 1.4488 2.4441 -0.2126 95 21 6 0.1205 2.4744 0.1000 96 22 1 2.0425 3.3634 -0.3169 97 23 1 -0.4031 3.4172 0.3140 98 24 6 -2.0114 1.4032 -0.3714 99 25 6 -2.6072 0.3999 -1.0806 100 26 1 -2.5220 2.3583 -0.1813 101 27 6 -1.9290 -0.8423 -1.2232 102 28 1 -3.5949 0.5246 -1.5465 103 29 6 -2.2905 -1.7769 -2.2507 104 30 6 -0.5554 -2.5397 -0.2471 105 31 6 -0.3487 -3.1910 0.9938 106 32 6 -0.7706 -3.3774 -1.3736 107 33 35 -1.0098 -2.4150 2.5698 108 34 6 0.0816 -4.5103 1.0208 109 35 6 -1.6518 -2.9092 -2.4067 110 36 6 -0.2953 -4.7059 -1.3514 111 37 6 0.1906 -5.2427 -0.1743 112 38 1 0.2942 -5.0111 1.9781 113 39 1 -1.8181 -3.5487 -3.2851 114 40 1 0.5932 -6.2655 -0.1477 115 41 1 -0.3561 -5.3131 -2.2664 116 42 1 -3.0782 -1.4820 -2.9598 117 SINGLET STATE CALCULATION 118 RHF CALCULATION, No. OF DOUBLY OCCUPIED LEVELS = 66 119 120 ** REFERENCES TO PARAMETERS ** 121 122 H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) 123 C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) 124 Br (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 125 126 FIRST VARIABLE SECOND VARIABLE FUNCTION 127 USE 2-POINT FORMULA IN INTEGRAL DERIVATIVES WITH STEP 0.00002000 128 STANDARD DEVIATION ON ENERGY (KCAL) 0.000001505 129 STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.0000822 0.0002632 0.0002994 130 : -38.00048 28.00000 187.590545 131 : -38.00048 29.00000 187.638800 132 : -38.00048 30.00000 187.686856 133 : -38.00048 31.00000 187.734317 134 : -38.00048 32.00000 187.780770 135 : -38.00048 33.00000 187.825761 136 : -38.00048 34.00000 187.868985 137 : -38.00048 35.00000 187.910028 138 : -38.00048 36.00000 187.948671 139 : -38.00048 37.00000 187.984657 140 : -38.00048 38.00000 188.018061 141 : -37.00048 38.00000 187.984644 142 : -37.00048 37.00000 187.963317 143 : -37.00048 36.00000 187.939675 144 : -37.00048 35.00000 187.910981 145 : -37.00048 34.00000 187.880965 146 : -37.00048 33.00000 187.848381 147 : -37.00048 32.00000 187.813475 148 : -37.00048 31.00000 187.776558 149 : -37.00048 30.00000 187.738113 150 : -37.00048 29.00000 187.698521 151 : -37.00048 28.00000 187.658219 152 : -36.00048 28.00000 187.727444 153 : -36.00048 29.00000 187.758888 154 : -36.00048 30.00000 187.789440 155 : -36.00048 31.00000 187.818281 156 : -36.00048 32.00000 187.845022 157 : -36.00048 33.00000 187.869319 158 : -36.00048 34.00000 187.890906 159 : -36.00048 35.00000 187.909609 160 : -36.00048 36.00000 187.925393 161 : -36.00048 37.00000 187.938322 162 : -36.00048 38.00000 187.948631 163 : -35.00048 38.00000 187.909999 164 : -35.00048 37.00000 187.911013 165 : -35.00048 36.00000 187.909600 166 : -35.00048 35.00000 187.906697 167 : -35.00048 34.00000 187.898372 168 : -35.00048 33.00000 187.888122 169 : -35.00048 32.00000 187.874945 170 : -35.00048 31.00000 187.858824 171 : -35.00048 30.00000 187.840134 172 : -35.00048 29.00000 187.819192 173 : -35.00048 28.00000 187.796419 174 : -34.00048 28.00000 187.865649 175 : -34.00048 29.00000 187.878770 176 : -34.00048 30.00000 187.889493 177 : -34.00048 31.00000 187.897486 178 : -34.00048 32.00000 187.902474 179 : -34.00048 33.00000 187.904298 180 : -34.00048 34.00000 187.902892 181 : -34.00048 35.00000 187.898352 182 : -34.00048 36.00000 187.890929 183 : -34.00048 37.00000 187.880980 184 : -34.00048 38.00000 187.869084 185 : -33.00048 38.00000 187.825777 186 : -33.00048 37.00000 187.849458 187 : -33.00048 36.00000 187.869637 188 : -33.00048 35.00000 187.888142 189 : -33.00048 34.00000 187.906025 190 : -33.00048 33.00000 187.917646 191 : -33.00048 32.00000 187.928742 192 : -33.00048 31.00000 187.933847 193 : -33.00048 30.00000 187.936873 194 : -33.00048 29.00000 187.937022 195 : -33.00048 28.00000 187.934000 196 : -32.00048 28.00000 188.000794 197 : -32.00048 29.00000 187.992909 198 : -32.00048 30.00000 187.981745 199 : -32.00048 31.00000 187.967050 200 : -32.00048 32.00000 187.948870 201 : -32.00048 33.00000 187.927264 202 : -32.00048 34.00000 187.902498 203 : -32.00048 35.00000 187.874931 204 : -32.00048 36.00000 187.845157 205 : -32.00048 37.00000 187.813571 206 : -32.00048 38.00000 187.780802 207 : -31.00048 38.00000 187.734367 208 : -31.00048 37.00000 187.776575 209 : -31.00048 36.00000 187.819658 210 : -31.00048 35.00000 187.858823 211 : -31.00048 34.00000 187.897892 212 : -31.00048 33.00000 187.933759 213 : -31.00048 32.00000 187.968911 214 : -31.00048 31.00000 187.997096 215 : -31.00048 30.00000 188.023449 216 : -31.00048 29.00000 188.046214 217 : -31.00048 28.00000 188.065367 218 : -30.00048 28.00000 188.127154 219 : -30.00048 29.00000 188.096344 220 : -30.00048 30.00000 188.061764 221 : -30.00048 31.00000 188.023479 222 : -30.00048 32.00000 187.981735 223 : -30.00048 33.00000 187.937011 224 : -30.00048 34.00000 187.889636 225 : -30.00048 35.00000 187.840276 226 : -30.00048 36.00000 187.789596 227 : -30.00048 37.00000 187.738284 228 : -30.00048 38.00000 187.687023 229 : -29.00048 38.00000 187.638852 230 : -29.00048 37.00000 187.698562 231 : -29.00048 36.00000 187.758932 232 : -29.00048 35.00000 187.819219 233 : -29.00048 34.00000 187.879891 234 : -29.00048 33.00000 187.936948 235 : -29.00048 32.00000 187.992988 236 : -29.00048 31.00000 188.046298 237 : -29.00048 30.00000 188.096526 238 : -29.00048 29.00000 188.146091 239 : -29.00048 28.00000 188.185498 240 : -28.00048 28.00000 188.240101 241 : -28.00048 29.00000 188.185488 242 : -28.00048 30.00000 188.127123 243 : -28.00048 31.00000 188.065492 244 : -28.00048 32.00000 188.000941 245 : -28.00048 33.00000 187.934140 246 : -28.00048 34.00000 187.865692 247 : -28.00048 35.00000 187.796566 248 : -28.00048 36.00000 187.727220 249 : -28.00048 37.00000 187.658371 250 : -28.00048 38.00000 187.590751 251 252 HORIZONTAL: VARYING SECOND PARAMETER, 253 VERTICAL: VARYING FIRST PARAMETER 254 WHOLE OF GRID, SUITABLE FOR PLOTTING 255 256 187.59 187.66 187.73 187.80 187.87 187.93 188.00 188.07 188.13 188.19 188.24 257 187.64 187.70 187.76 187.82 187.88 187.94 187.99 188.05 188.10 188.15 188.19 258 187.69 187.74 187.79 187.84 187.89 187.94 187.98 188.02 188.06 188.10 188.13 259 187.73 187.78 187.82 187.86 187.90 187.93 187.97 188.00 188.02 188.05 188.07 260 187.78 187.81 187.85 187.87 187.90 187.93 187.95 187.97 187.98 187.99 188.00 261 187.83 187.85 187.87 187.89 187.90 187.92 187.93 187.93 187.94 187.94 187.93 262 187.87 187.88 187.89 187.90 187.90 187.91 187.90 187.90 187.89 187.88 187.87 263 187.91 187.91 187.91 187.91 187.90 187.89 187.87 187.86 187.84 187.82 187.80 264 187.95 187.94 187.93 187.91 187.89 187.87 187.85 187.82 187.79 187.76 187.73 265 187.98 187.96 187.94 187.91 187.88 187.85 187.81 187.78 187.74 187.70 187.66 266 188.02 187.98 187.95 187.91 187.87 187.83 187.78 187.73 187.69 187.64 187.59 267 FULL COMPUTATION TIME :154752.266 SECONDS 268