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2 ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
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5 AM1 CALCULATION RESULTS
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9 * MOPAC: VERSION 6.00 CALC'D. 31-OCT-90
10 * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED
11 * T= - A TIME OF 3600.0 SECONDS REQUESTED
12 * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
13 * AM1 - THE AM1 HAMILTONIAN TO BE USED
14 ***********************************************************************040BY040
18 PARAMETER DEPENDENCE DATA
20 REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S)
23 DESCRIPTIONS OF THE FUNCTIONS USED
25 1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH
27 water. This calculation ensures that the information on formaldehyde is lost.
30 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
31 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
32 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
36 3 H 1.10000 104.00000 * 1 2
43 1 O 0.0000 0.0000 0.0000
44 2 H 1.1000 0.0000 0.0000
45 3 H -0.2661 1.0673 0.0000
46 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
47 O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
50 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
56 ------------------------------------------
59 H 3 1.100000 1.733624 0.000000
60 CYCLE: 1 TIME: 0.35 TIME LEFT: 3599.1 GRAD.: 53.694 HEAT:-58.360516
61 CYCLE: 2 TIME: 0.35 TIME LEFT: 3598.8 GRAD.: 2.485 HEAT:-59.216056
62 CYCLE: 3 TIME: 0.19 TIME LEFT: 3598.6 GRAD.: 4.917 HEAT:-59.227918
63 TEST ON GRADIENT SATISFIED
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68 water. This calculation ensures that the information on formaldehyde is lost.
72 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
73 SCF FIELD WAS ACHIEVED
83 FINAL HEAT OF FORMATION = -59.24071 KCAL
86 TOTAL ENERGY = -348.56254 EV
87 ELECTRONIC ENERGY = -493.24251 EV
88 CORE-CORE REPULSION = 144.67997 EV
90 IONIZATION POTENTIAL = 12.46369
91 NO. OF FILLED LEVELS = 4
92 MOLECULAR WEIGHT = 18.015
96 COMPUTATION TIME = 1.750 SECONDS
102 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
103 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
104 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
108 3 H 0.96153 103.52751 * 1 2
111 INTERATOMIC DISTANCES
114 ------------------------------------------
116 H 2 0.961531 0.000000
117 H 3 0.961531 1.510499 0.000000
122 -36.41981 -18.19682 -14.95215 -12.46369 4.41625 6.18903
125 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
127 ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
132 POINT-CHG. 0.677 0.859 0.000 1.094
133 HYBRID 0.475 0.602 0.000 0.767
134 SUM 1.152 1.461 0.000 1.861
137 CARTESIAN COORDINATES
141 1 O 0.0000 0.0000 0.0000
142 2 H 0.9615 0.0000 0.0000
143 3 H -0.2249 0.9349 0.0000
146 ATOMIC ORBITAL ELECTRON POPULATIONS
148 1.86284 1.24273 1.27715 2.00000 0.80864 0.80864
153 TOTAL CPU TIME: 2.08 SECONDS