******************************************************************************* ** 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 * ANALYT - USE ANALYTIC DERIVATIVES * * * * 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 ANALYT 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 N 2 C 1.46000 * 1 3 C 1.51008 * 111.60413 * 2 1 4 O 1.22026 * 120.99966 * 112.97544 * 3 2 1 5 O 1.21965 * 122.47402 * -66.97949 * 3 2 1 6 H 1.02011 * 120.97406 * 61.00266 * 1 2 3 7 C 1.53575 * 110.34753 * -122.75196 * 2 1 3 8 H 1.10021 * 107.56333 * 118.59302 * 2 1 3 9 H 1.10045 * 110.29279 * -56.38823 * 7 2 1 10 H 1.09997 * 110.28240 * -176.34729 * 7 2 1 11 O 1.39971 * 110.30763 * 63.30558 * 7 2 1 12 H 1.01970 * 107.93478 * -178.99595 * 1 2 3 13 H 1.02021 * 107.92556 * -58.99575 * 1 2 3 14 P 1.60013 * 109.45611 * 179.97020 * 11 7 2 15 O 1.40056 * 109.47763 * 179.99920 * 14 11 7 16 O 1.39976 * 109.52661 * -59.97536 * 14 11 7 17 O 1.40061 * 109.47802 * 60.03345 * 14 11 7 18 C 1.39981 * 109.51568 * 179.96980 * 17 14 11 19 H 1.08821 * 109.51934 * 179.96928 * 18 17 14 20 C 1.45017 * 109.47068 * -59.96987 * 18 17 14 21 H 1.08913 * 109.42454 * 59.95229 * 18 17 14 22 O 1.39981 * 109.47068 * 180.00000 * 20 18 17 23 C 1.44985 * 109.43750 * -60.04983 * 20 18 17 24 H 1.08951 * 109.48270 * 59.95282 * 20 18 17 25 O 1.39971 * 109.47205 * -179.98958 * 23 20 18 26 H 1.08860 * 109.50068 * -59.94044 * 23 20 18 27 H 1.08939 * 109.48990 * 60.01399 * 23 20 18 28 C 1.39933 * 109.49327 * 59.92504 * 22 20 18 29 O 1.22026 * 119.99880 * 179.98447 * 28 22 20 30 C 1.45006 * 119.99053 * 0.04901 * 28 22 20 31 H 1.08883 * 109.48928 * -0.06604 * 30 28 22 32 H 1.08969 * 109.46113 * 119.96781 * 30 28 22 33 C 1.45041 * 109.46293 * -120.06273 * 30 28 22 34 H 1.08860 * 109.44594 * -179.98337 * 33 30 28 35 H 1.08883 * 109.46363 * -59.98761 * 33 30 28 36 H 1.08930 * 109.43456 * 59.98086 * 33 30 28 37 C 1.40080 * 109.50482 * -179.97769 * 25 23 20 38 O 1.21913 * 120.03136 * -179.99268 * 37 25 23 39 C 1.45021 * 119.94791 * 0.00000 * 37 25 23 40 H 1.08877 * 109.48431 * 0.00000 * 39 37 25 41 H 1.08929 * 109.47038 * 120.02125 * 39 37 25 42 C 1.45000 * 109.46993 * -119.97078 * 39 37 25 43 H 1.08862 * 109.47255 * -179.94584 * 42 39 37 44 H 1.08947 * 109.45450 * -59.96046 * 42 39 37 45 H 1.08929 * 109.47880 * 59.99718 * 42 39 37 CARTESIAN COORDINATES NO. ATOM X Y Z 1 N 0.0000 0.0000 0.0000 2 C 1.4600 0.0000 0.0000 3 C 2.0160 1.4040 0.0000 4 O 2.6270 1.8380 0.9630 5 O 1.8830 2.1610 -0.9470 6 H -0.5250 0.4240 -0.7650 7 C 1.9940 -0.7790 -1.2110 8 H 1.7920 -0.5020 0.9210 9 H 1.5910 -1.8030 -1.2140 10 H 3.0920 -0.8340 -1.1750 11 O 1.6100 -0.1500 -2.4010 12 H -0.3140 -0.9700 0.0170 13 H -0.3140 0.5000 0.8320 14 P 2.1770 -0.9770 -3.6480 15 O 1.7930 -0.3480 -4.8390 16 O 3.5740 -1.0300 -3.5780 17 O 1.6590 -2.2780 -3.6200 18 C 2.1540 -3.0020 -4.7110 19 H 1.7520 -4.0130 -4.6890 20 C 1.7570 -2.3500 -5.9440 21 H 3.2410 -3.0420 -4.6560 22 O 2.2520 -3.0740 -7.0350 23 C 0.3100 -2.2960 -6.0170 24 H 2.1600 -1.3380 -5.9660 25 O -0.0740 -1.6670 -7.2070 26 H -0.0930 -3.3070 -5.9940 27 H -0.0760 -1.7330 -5.1680 28 C 1.7350 -4.3740 -7.0060 29 O 2.0440 -5.1730 -7.8750 30 C 0.8310 -4.7710 -5.9440 31 H 0.6740 -3.9320 -5.2680 32 H -0.1230 -5.0750 -6.3740 33 C 1.4060 -5.8820 -5.2100 34 H 0.7270 -6.1800 -4.4130 35 H 1.5630 -6.7210 -5.8860 36 H 2.3600 -5.5780 -4.7810 37 C -1.4720 -1.6140 -7.2780 38 O -2.0150 -1.1020 -8.2420 39 C -2.2730 -2.1688 -6.2039 40 H -1.6180 -2.5788 -5.4369 41 H -2.8930 -1.3847 -5.7710 42 C -3.1210 -3.2219 -6.7277 43 H -3.7230 -3.6378 -5.9217 44 H -3.7760 -2.8120 -7.4958 45 H -2.5010 -4.0060 -7.1606 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) P: (AM1): M.J.S.DEWAR, JIE, C, THEOCHEM, 187, 1 (1989) THERE ARE 69 DOUBLY FILLED LEVELS RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 69 NO. OF SINGLY OCCUPIED LEVELS = 1 KEYWORD 'ANALYT' CANNOT BE USED HERE: ANALYICAL C.I. DERIVATIVES MUST USE FINITE DIFFERENCES TO CORRECT, REMOVE KEYWORD 'ANALYT' OR ADD 'NOANCI'