1 *******************************************************************************
2 ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
3 *******************************************************************************
5 MNDO CALCULATION RESULTS
8 *******************************************************************************
9 * MOPAC: VERSION 6.00 CALC'D. 31-OCT-90
10 * SINGLET - SPIN STATE DEFINED AS A SINGLET
14 * CHARGE ON SYSTEM = 2
18 * OPEN(N,N)- THERE ARE 4 ELECTRONS IN 3 LEVELS
19 * T= - A TIME OF 3600.0 SECONDS REQUESTED
20 * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
21 * FORCE - FORCE CALCULATION SPECIFIED
22 * ROOT - IN A C.I. CALCULATION, ROOT 6 TO BE OPTIMIZED.
23 ***********************************************************************040BY040
24 CHARGE=2 OPEN(4,3) SINGLET ROOT=6 FORCE
25 Methane RHF dication, 6th singlet state (totally symmetric)
26 Check that vibrational frequencies are 1342(T) 2488(A) 2554(E) 4619(T) +/-1
28 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
29 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
30 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
34 3 H 1.22982 109.47122 2 1
35 4 H 1.22982 109.47122 -120.00000 2 1 3
36 5 H 1.22982 109.47122 120.00000 2 1 3
43 1 H 0.0000 0.0000 0.0000
44 2 C 1.2298 0.0000 0.0000
45 3 H 1.6398 1.1595 0.0000
46 4 H 1.6398 -0.5797 -1.0041
47 5 H 1.6398 -0.5797 1.0041
48 H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
49 C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
50 THERE ARE 1 DOUBLY FILLED LEVELS
53 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 1
55 NO. OF LEVELS WITH OCCUPANCY 1.333 = 3
61 ------------------------------------------------------------------
64 H 3 2.008280 1.229816 0.000000
65 H 4 2.008280 1.229816 2.008280 0.000000
66 H 5 2.008280 1.229816 2.008280 2.008280 0.000000
69 HEAT OF FORMATION = 832.964491 KCALS/MOLE
72 INTERNAL COORDINATE DERIVATIVES
74 ATOM AT. NO. BOND ANGLE DIHEDRAL
78 3 H -0.015341 -0.002182
79 4 H -0.014415 0.000249 -0.000112
80 5 H -0.014380 0.000126 0.000165
83 GRADIENT NORM = 0.03049
86 TIME FOR SCF CALCULATION = 0.45
89 TIME FOR DERIVATIVES = 2.19
91 MOLECULAR WEIGHT = 16.04
95 PRINCIPAL MOMENTS OF INERTIA IN CM(-1)
97 A = 4.146970 B = 4.146970 C = 4.146970
101 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2
103 A = 6.750142 B = 6.750142 C = 6.750142
106 ORIENTATION OF MOLECULE IN FORCE CALCULATION
110 1 1 -1.2298 0.0000 0.0000
111 2 6 0.0000 0.0000 0.0000
112 3 1 0.4099 1.1595 0.0000
113 4 1 0.4099 -0.5797 -1.0041
114 5 1 0.4099 -0.5797 1.0041
117 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES
119 ESTIMATED TIME TO COMPLETE CALCULATION = 79.20 SECONDS
120 STEP: 1 TIME = 4.83 SECS, INTEGRAL = 4.83 TIME LEFT: 3592.53
121 STEP: 2 TIME = 4.72 SECS, INTEGRAL = 9.55 TIME LEFT: 3587.81
122 STEP: 3 TIME = 4.59 SECS, INTEGRAL = 14.14 TIME LEFT: 3583.22
123 STEP: 4 TIME = 4.82 SECS, INTEGRAL = 18.96 TIME LEFT: 3578.40
124 STEP: 5 TIME = 4.87 SECS, INTEGRAL = 23.83 TIME LEFT: 3573.53
125 STEP: 6 TIME = 4.73 SECS, INTEGRAL = 28.56 TIME LEFT: 3568.80
126 STEP: 7 TIME = 4.94 SECS, INTEGRAL = 33.50 TIME LEFT: 3563.86
127 STEP: 8 TIME = 4.76 SECS, INTEGRAL = 38.26 TIME LEFT: 3559.10
128 STEP: 9 TIME = 4.43 SECS, INTEGRAL = 42.69 TIME LEFT: 3554.67
129 STEP: 10 TIME = 4.52 SECS, INTEGRAL = 47.21 TIME LEFT: 3550.15
130 STEP: 11 TIME = 4.46 SECS, INTEGRAL = 51.67 TIME LEFT: 3545.69
131 STEP: 12 TIME = 4.45 SECS, INTEGRAL = 56.12 TIME LEFT: 3541.24
132 STEP: 13 TIME = 4.87 SECS, INTEGRAL = 60.99 TIME LEFT: 3536.37
133 STEP: 14 TIME = 4.43 SECS, INTEGRAL = 65.42 TIME LEFT: 3531.94
134 STEP: 15 TIME = 4.53 SECS, INTEGRAL = 69.95 TIME LEFT: 3527.41
137 FORCE MATRIX IN MILLIDYNES/ANGSTROM
140 ------------------------------------------------------------------
142 C 2 7.610852 27.271856
143 H 3 1.519405 7.611042 3.884522
144 H 4 1.519409 7.611411 1.519423 3.884489
145 H 5 1.519442 7.611465 1.519482 1.519604 3.884544
148 HEAT OF FORMATION = 832.964491 KCALS/MOLE
151 ZERO POINT ENERGY 36.463 KILOCALORIES PER MOLE
154 THE LAST 6 VIBRATIONS ARE THE TRANSLATION AND ROTATION MODES
155 THE FIRST THREE OF THESE BEING TRANSLATIONS IN X, Y, AND Z, RESPECTIVELY
158 NORMAL COORDINATE ANALYSIS
165 1342.86621 1343.10636 1343.38551 2488.47184 2553.94262 2554.11926
167 1 -0.19449 0.14489 0.29015 0.41962 -0.00013 -0.00018
168 2 0.16489 -0.29237 0.25651 -0.00014 -0.07781 -0.41238
169 3 0.32259 0.25847 0.08720 0.00012 0.41235 -0.07780
170 4 -0.02686 0.02001 0.04007 0.00000 0.00000 0.00000
171 5 -0.02038 0.03614 -0.03172 0.00000 0.00000 0.00001
172 6 -0.03988 -0.03196 -0.01078 0.00000 0.00000 0.00000
173 7 0.07331 0.04633 -0.40862 -0.13973 0.07342 0.38884
174 8 -0.24225 0.29652 0.01743 -0.39569 -0.02578 -0.13739
175 9 0.32256 0.25849 0.08716 -0.00008 -0.41235 0.07778
176 10 0.38701 -0.08156 -0.13452 -0.13984 0.30005 -0.25782
177 11 -0.07516 -0.40597 -0.01155 0.19797 0.28988 0.22991
178 12 -0.09319 0.06169 -0.37730 0.34253 -0.04497 -0.23815
179 13 0.05424 -0.34817 -0.22448 -0.14002 -0.37330 -0.13079
180 14 0.39540 -0.02890 0.11560 0.19787 -0.18629 0.31973
181 15 -0.07672 -0.19781 0.33139 -0.34253 0.04500 0.23815
186 ROOT NO. 7 8 9 10 11 12
188 4619.59380 4619.79509 4619.83238 -3.00102 -5.66657 -3.75392
190 1 0.54776 -0.19517 0.19195 0.26574 0.00000 0.00000
191 2 0.07948 0.03195 -0.18974 0.00000 0.26574 0.00000
192 3 -0.05089 -0.19765 -0.05299 0.00000 0.00000 -0.26574
193 4 -0.10337 0.03683 -0.03622 0.26574 0.00000 0.00000
194 5 -0.04371 -0.01757 0.10432 0.00000 0.26574 0.00000
195 6 0.02797 0.10866 0.02914 0.00000 0.00000 -0.26574
196 7 0.27586 -0.06204 -0.03422 0.26574 0.00000 0.00000
197 8 0.32776 0.04601 -0.47283 0.00000 0.26574 0.00000
198 9 -0.05086 -0.19768 -0.05304 0.00000 0.00000 -0.26574
199 10 0.23061 0.01208 0.16457 0.26574 0.00000 0.00000
200 11 0.01931 -0.07987 -0.32930 0.00000 0.26574 0.00000
201 12 -0.15514 -0.39138 -0.29465 0.00000 0.00000 -0.26574
202 13 0.17763 -0.19380 0.10934 0.26574 0.00000 0.00000
203 14 0.09427 0.21124 -0.25126 0.00000 0.26574 0.00000
204 15 -0.07643 -0.50820 0.05341 0.00000 0.00000 -0.26574
211 -13.92138 30.79518 16.54582
213 1 0.00000 0.00000 0.00000
214 2 0.00780 0.31194 -0.42265
215 3 -0.00383 0.42032 0.31371
216 4 0.00000 0.00000 0.00000
217 5 0.00000 0.00000 0.00000
218 6 0.00000 0.00000 0.00000
219 7 0.00735 0.29410 -0.39848
220 8 -0.00260 -0.10398 0.14088
221 9 0.52045 -0.14151 -0.09687
222 10 -0.00055 -0.49024 -0.05690
223 11 0.44702 -0.10520 0.14755
224 12 -0.25831 -0.13940 -0.10842
225 13 -0.00680 0.19614 0.45538
226 14 -0.45222 -0.10276 0.13422
227 15 -0.25831 -0.13940 -0.10842
230 MASS-WEIGHTED COORDINATE ANALYSIS
237 1342.86621 1343.10636 1343.38551 2488.47184 2553.94262 2554.11926
239 1 -0.23264 0.17329 0.34702 0.49999 -0.00015 -0.00021
240 2 0.19723 -0.34966 0.30678 -0.00017 -0.09272 -0.49137
241 3 0.38585 0.30912 0.10429 0.00014 0.49133 -0.09270
242 4 -0.11090 0.08263 0.16542 -0.00001 -0.00002 -0.00002
243 5 -0.08415 0.14922 -0.13096 0.00000 0.00000 0.00004
244 6 -0.16467 -0.13194 -0.04450 -0.00001 -0.00001 0.00000
245 7 0.08768 0.05540 -0.48870 -0.16649 0.08748 0.46332
246 8 -0.28976 0.35463 0.02085 -0.47149 -0.03072 -0.16371
247 9 0.38582 0.30915 0.10424 -0.00010 -0.49134 0.09268
248 10 0.46291 -0.09755 -0.16089 -0.16662 0.35752 -0.30721
249 11 -0.08990 -0.48553 -0.01381 0.23589 0.34540 0.27395
250 12 -0.11146 0.07378 -0.45124 0.40814 -0.05358 -0.28377
251 13 0.06488 -0.41640 -0.26847 -0.16684 -0.44480 -0.15584
252 14 0.47294 -0.03456 0.13825 0.23578 -0.22197 0.38097
253 15 -0.09177 -0.23658 0.39633 -0.40814 0.05362 0.28377
258 ROOT NO. 7 8 9 10 11 12
260 4619.59380 4619.79509 4619.83238 -3.00102 -5.66657 -3.75392
262 1 0.62086 -0.22044 0.22034 0.25066 0.00000 0.00000
263 2 0.09008 0.03608 -0.21781 0.00000 0.25065 0.00000
264 3 -0.05768 -0.22323 -0.06083 0.00000 0.00000 -0.25065
265 4 -0.40447 0.14361 -0.14353 0.86527 0.00000 0.00000
266 5 -0.17101 -0.06849 0.41337 0.00000 0.86527 0.00000
267 6 0.10945 0.42367 0.11547 0.00000 0.00000 -0.86527
268 7 0.31267 -0.07007 -0.03928 0.25065 0.00000 0.00000
269 8 0.37150 0.05196 -0.54276 0.00000 0.25066 0.00000
270 9 -0.05765 -0.22327 -0.06088 0.00000 0.00000 -0.25065
271 10 0.26138 0.01364 0.18891 0.25065 0.00000 0.00000
272 11 0.02188 -0.09021 -0.37800 0.00000 0.25065 0.00000
273 12 -0.17585 -0.44204 -0.33822 0.00000 0.00000 -0.25065
274 13 0.20133 -0.21889 0.12551 0.25065 0.00000 0.00000
275 14 0.10685 0.23858 -0.28842 0.00000 0.25065 0.00000
276 15 -0.08663 -0.57398 0.06131 0.00000 0.00000 -0.25065
283 -13.92138 30.79517 16.54583
285 1 0.00000 0.00000 0.00000
286 2 0.00867 0.36495 -0.49167
287 3 -0.00426 0.49174 0.36493
288 4 0.00000 0.00000 0.00000
289 5 0.00000 0.00000 0.00000
290 6 0.00000 0.00000 0.00000
291 7 0.00817 0.34408 -0.46355
292 8 -0.00289 -0.12165 0.16389
293 9 0.57870 -0.16556 -0.11269
294 10 -0.00061 -0.57354 -0.06619
295 11 0.49705 -0.12307 0.17165
296 12 -0.28722 -0.16309 -0.12612
297 13 -0.00757 0.22947 0.52974
298 14 -0.50283 -0.12023 0.15613
299 15 -0.28722 -0.16309 -0.12612
302 DESCRIPTION OF VIBRATIONS
305 VIBRATION 1 ATOM PAIR ENERGY CONTRIBUTION RADIAL
306 FREQ. 1342.87 H 1 -- C 2 25.2% ( 92.8%) 3.7%
307 T-DIPOLE 1.4020 C 2 -- H 3 25.1% 4.2%
308 TRAVEL 0.1611 C 2 -- H 5 24.9% 6.0%
309 RED. MASS 0.9667 C 2 -- H 4 24.8% 6.8%
311 VIBRATION 2 ATOM PAIR ENERGY CONTRIBUTION RADIAL
312 FREQ. 1343.11 C 2 -- H 4 25.6% ( 93.6%) 1.1%
313 T-DIPOLE 1.4024 H 1 -- C 2 25.5% 1.8%
314 TRAVEL 0.1611 C 2 -- H 5 24.6% 9.3%
315 RED. MASS 0.9666 C 2 -- H 3 24.3% 14.3%
317 VIBRATION 3 ATOM PAIR ENERGY CONTRIBUTION RADIAL
318 FREQ. 1343.39 C 2 -- H 3 25.6% ( 93.5%) 1.2%
319 T-DIPOLE 1.4020 C 2 -- H 5 25.5% 1.7%
320 TRAVEL 0.1612 C 2 -- H 4 24.5% 9.9%
321 RED. MASS 0.9662 H 1 -- C 2 24.3% 13.4%
323 VIBRATION 4 ATOM PAIR ENERGY CONTRIBUTION RADIAL
324 FREQ. 2488.47 C 2 -- H 3 25.0% ( 70.2%) 100.0%
325 T-DIPOLE 0.0009 C 2 -- H 5 25.0% 100.0%
326 TRAVEL 0.1640 C 2 -- H 4 25.0% 100.0%
327 RED. MASS 0.5039 H 1 -- C 2 25.0% 100.0%
329 VIBRATION 5 ATOM PAIR ENERGY CONTRIBUTION RADIAL
330 FREQ. 2553.94 C 2 -- H 4 25.0% ( 35.6%) 0.0%
331 T-DIPOLE 0.0005 C 2 -- H 5 25.0% 0.0%
332 TRAVEL 0.1618 C 2 -- H 3 25.0% 0.0%
333 RED. MASS 0.5039 H 1 -- C 2 25.0% 0.0%
335 VIBRATION 6 ATOM PAIR ENERGY CONTRIBUTION RADIAL
336 FREQ. 2554.12 C 2 -- H 3 25.0% ( 35.6%) 0.0%
337 T-DIPOLE 0.0006 H 1 -- C 2 25.0% 0.0%
338 TRAVEL 0.1618 C 2 -- H 4 25.0% 0.0%
339 RED. MASS 0.5039 C 2 -- H 5 25.0% 0.0%
341 VIBRATION 7 ATOM PAIR ENERGY CONTRIBUTION RADIAL
342 FREQ. 4619.59 H 1 -- C 2 47.8% ( 65.1%) 91.6%
343 T-DIPOLE 12.6570 C 2 -- H 3 29.6% 67.3%
344 TRAVEL 0.0800 C 2 -- H 4 13.6% 23.6%
345 RED. MASS 1.1393 C 2 -- H 5 9.0% 1.6%
347 VIBRATION 8 ATOM PAIR ENERGY CONTRIBUTION RADIAL
348 FREQ. 4619.80 C 2 -- H 5 52.1% ( 68.0%) 95.6%
349 T-DIPOLE 12.6580 C 2 -- H 4 25.6% 59.2%
350 TRAVEL 0.0800 H 1 -- C 2 13.6% 23.6%
351 RED. MASS 1.1393 C 2 -- H 3 8.7% 0.4%
353 VIBRATION 9 ATOM PAIR ENERGY CONTRIBUTION RADIAL
354 FREQ. 4619.83 C 2 -- H 3 36.6% ( 57.0%) 78.6%
355 T-DIPOLE 12.6582 C 2 -- H 4 35.8% 77.4%
356 TRAVEL 0.0800 C 2 -- H 5 13.9% 24.9%
357 RED. MASS 1.1393 H 1 -- C 2 13.6% 23.6%
362 TOTAL CPU TIME: 74.03 SECONDS