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2 ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
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5 MNDO CALCULATION RESULTS
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9 * MOPAC: VERSION 6.00 CALC'D. 31-OCT-90
10 * AIGIN - GEOMETRY MUST BE IN GAUSSIAN FORMAT
11 * T= - A TIME OF 3600.0 SECONDS REQUESTED
12 * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
13 * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .000E+00
14 ***********************************************************************040BY040
16 Ethane, showing use of Gaussian Z-matrix input (AIGIN is necessary in this run)
17 Check that heat of formation is -19.7220
19 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
20 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
21 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
25 3 H 1.00000 * 109.00000 * 2 1
26 4 H 1.00000 109.00000 120.00000 2 1 3
27 5 H 1.00000 109.00000 -120.00000 2 1 3
28 6 H 1.00000 109.00000 60.00000 * 1 2 3
29 7 H 1.00000 109.00000 -60.00000 1 2 3
30 8 H 1.00000 109.00000 180.00000 1 2 3
37 1 C 0.0000 0.0000 0.0000
38 2 C 1.5000 0.0000 0.0000
39 3 H 1.8256 0.9455 0.0000
40 4 H 1.8256 -0.4728 0.8188
41 5 H 1.8256 -0.4728 -0.8188
42 6 H -0.3256 0.4728 -0.8188
43 7 H -0.3256 0.4728 0.8188
44 8 H -0.3256 -0.9455 0.0000
45 H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
46 C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
49 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 7
54 C 1 C 2 H 3 H 4 H 5 H 6
55 ------------------------------------------------------------------------------
58 H 3 2.055895 1.000000 0.000000
59 H 4 2.055895 1.000000 1.637686 0.000000
60 H 5 2.055895 1.000000 1.637686 1.637686 0.000000
61 H 6 1.000000 2.055895 2.349764 2.864159 2.349764 0.000000
62 H 7 1.000000 2.055895 2.349764 2.349764 2.864159 1.637686
63 H 8 1.000000 2.055895 2.864159 2.349764 2.349764 1.637686
66 ------------------------------
70 GNORM HAS BEEN SET TOO LOW, RESET TO 0.01
71 CYCLE: 1 TIME: 1.42 TIME LEFT: 3597.3 GRAD.: 111.588 HEAT:-18.506771
72 CYCLE: 2 TIME: 1.41 TIME LEFT: 3595.9 GRAD.: 2.091 HEAT:-19.719781
73 CYCLE: 3 TIME: 0.69 TIME LEFT: 3595.2 GRAD.: 0.919 HEAT:-19.721616
74 CYCLE: 4 TIME: 0.69 TIME LEFT: 3594.5 GRAD.: 0.121 HEAT:-19.721996
75 CYCLE: 5 TIME: 1.00 TIME LEFT: 3593.5 GRAD.: 0.014 HEAT:-19.722001
76 TEST ON GRADIENT SATISFIED
79 -------------------------------------------------------------------------------
81 Ethane, showing use of Gaussian Z-matrix input (AIGIN is necessary in this run)
82 Check that heat of formation is -19.7220
85 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
86 SCF FIELD WAS ACHIEVED
96 FINAL HEAT OF FORMATION = -19.72200 KCAL
99 TOTAL ENERGY = -341.67064 EV
100 ELECTRONIC ENERGY = -935.73200 EV
101 CORE-CORE REPULSION = 594.06135 EV
103 IONIZATION POTENTIAL = 12.69898
104 NO. OF FILLED LEVELS = 7
105 MOLECULAR WEIGHT = 30.069
108 SCF CALCULATIONS = 11
109 COMPUTATION TIME = 7.660 SECONDS
115 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
116 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
117 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
121 3 H 1.10918 * 111.19096 * 2 1
122 4 H 1.10918 111.19096 120.00000 2 1 3
123 5 H 1.10918 111.19096 -120.00000 2 1 3
124 6 H 1.10918 111.19096 60.00233 * 1 2 3
125 7 H 1.10918 111.19096 -60.00233 1 2 3
126 8 H 1.10918 111.19096 180.00000 1 2 3
129 INTERATOMIC DISTANCES
131 C 1 C 2 H 3 H 4 H 5 H 6
132 ------------------------------------------------------------------------------
134 C 2 1.520900 0.000000
135 H 3 2.182429 1.109177 0.000000
136 H 4 2.182429 1.109177 1.791245 0.000000
137 H 5 2.182429 1.109177 1.791245 1.791245 0.000000
138 H 6 1.109177 2.182429 2.542622 3.110210 2.542592 0.000000
139 H 7 1.109177 2.182429 2.542622 2.542592 3.110210 1.791287
140 H 8 1.109177 2.182429 3.110210 2.542607 2.542607 1.791224
143 ------------------------------
145 H 8 1.791224 0.000000
150 -35.24055 -24.81402 -15.08649 -15.08633 -13.32762 -12.69911 -12.69898 3.75535
151 3.75544 4.37517 4.70782 4.70791 5.77965 5.83586
154 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
156 ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
166 POINT-CHG. 0.000 0.000 0.000 0.000
167 HYBRID 0.000 0.000 0.000 0.000
168 SUM 0.000 0.000 0.000 0.000
171 CARTESIAN COORDINATES
175 1 C 0.0000 0.0000 0.0000
176 2 C 1.5209 0.0000 0.0000
177 3 H 1.9218 1.0342 0.0000
178 4 H 1.9218 -0.5171 0.8956
179 5 H 1.9218 -0.5171 -0.8956
180 6 H -0.4009 0.5171 -0.8956
181 7 H -0.4009 0.5171 0.8956
182 8 H -0.4009 -1.0342 0.0000
185 ATOMIC ORBITAL ELECTRON POPULATIONS
187 1.21965 0.92864 0.91753 0.91753 1.21965 0.92864 0.91753 0.91753
188 1.00555 1.00555 1.00555 1.00554 1.00554 1.00555
193 TOTAL CPU TIME: 8.03 SECONDS