******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Tue Jun 30 06:07:00 1998 * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * T= - A TIME OF 3600.000 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * ENPART - ENERGY TO BE PARTITIONED INTO COMPONENTS ***********************************************************************040BY040 PM3 NOINTER GEO-OK PRECISE ENPART Si2(CH3)6 comments 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 Si 2 C 1.86374 * 1 3 H 1.49173 * 111.32344 * 1 2 4 H 1.49189 * 110.74709 * 120.17284 * 1 2 3 5 H 1.09685 * 111.78044 * 120.30937 * 2 1 3 6 H 1.09365 * 112.06750 * 0.46067 * 2 1 3 7 H 1.09485 * 111.41073 * -120.44560 * 2 1 3 8 Si 2.40942 * 111.09132 * -120.13565 * 1 2 3 9 H 1.48725 * 110.49921 * 19.46951 * 8 1 3 10 H 1.48856 * 109.05446 * -119.96570 * 8 1 9 11 H 1.48760 * 110.21102 * 120.52946 * 8 1 9 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Si 0.0000 0.0000 0.0000 2 C 1.8637 0.0000 0.0000 3 H -0.5424 1.3896 0.0000 4 H -0.5285 -0.7012 -1.2061 5 H 2.2707 -0.5140 0.8793 6 H 2.2746 1.0135 0.0081 7 H 2.2634 -0.5165 -0.8787 8 Si -0.8670 -1.1286 1.9442 9 H -2.0742 -0.4281 2.4579 10 H 0.1777 -1.1422 3.0045 11 H -1.2285 -2.5313 1.6056 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). Si: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 10 CYCLE: 1 TIME: 0.057 TIME LEFT: 60.00M GRAD.: 1.975 HEAT: 1.471815 CYCLE: 2 TIME: 0.032 TIME LEFT: 60.00M GRAD.: 1.463 HEAT: 1.452960 CYCLE: 3 TIME: 0.026 TIME LEFT: 60.00M GRAD.: 4.619 HEAT: 1.443503 CYCLE: 4 TIME: 0.026 TIME LEFT: 60.00M GRAD.: 2.748 HEAT: 1.374059 CYCLE: 5 TIME: 0.027 TIME LEFT: 60.00M GRAD.: 1.916 HEAT: 1.320976 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 6 TIME: 0.026 TIME LEFT: 60.00M GRAD.: 0.680 HEAT: 1.309675 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 7 TIME: 0.026 TIME LEFT: 60.00M GRAD.: 0.445 HEAT: 1.308225 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 8 TIME: 0.058 TIME LEFT: 59.99M GRAD.: 0.451 HEAT: 1.308216 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- PM3 NOINTER GEO-OK PRECISE ENPART Si2(CH3)6 comments PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Tue Jun 30 06:07:00 1998 FINAL HEAT OF FORMATION = 1.30775 KCAL = 5.47163 KJ TOTAL ENERGY = -386.22203 EV ELECTRONIC ENERGY = -1206.02479 EV POINT GROUP: Cs CORE-CORE REPULSION = 819.80276 EV IONIZATION POTENTIAL = 9.53075 NO. OF FILLED LEVELS = 10 MOLECULAR WEIGHT = 76.245 SCF CALCULATIONS = 17 COMPUTATION TIME = 0.359 SECONDS 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 Si 2 C 1.86292 * 1 3 H 1.49245 * 110.85508 * 1 2 4 H 1.49249 * 110.85583 * 120.16825 * 1 2 3 5 H 1.09533 * 112.04684 * 119.91263 * 2 1 3 6 H 1.09475 * 111.65152 * -0.09213 * 2 1 3 7 H 1.09487 * 111.58845 * -120.11384 * 2 1 3 8 Si 2.40645 * 112.12475 * -119.88873 * 1 2 3 9 H 1.48780 * 109.73403 * 57.73000 * 8 1 3 10 H 1.48828 * 109.96169 * -119.83037 * 8 1 9 11 H 1.48811 * 110.23238 * 120.09050 * 8 1 9 MOLECULAR POINT GROUP : Cs EIGENVALUES -29.01798 -16.33433 -15.18131 -14.32707 -13.76285 -12.22385 -12.19723 -11.05398 -10.68779 -9.53075 -1.17348 0.84295 1.34177 1.62652 1.82913 2.28792 2.39604 4.53275 4.54111 4.55785 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 Si 0.342609 3.6574 2 C -0.282922 4.2829 3 H -0.107186 1.1072 4 H -0.107270 1.1073 5 H 0.060389 0.9396 6 H 0.058825 0.9412 7 H 0.058798 0.9412 8 Si 0.310281 3.6897 9 H -0.109569 1.1096 10 H -0.112087 1.1121 11 H -0.111868 1.1119 DIPOLE X Y Z TOTAL POINT-CHG. 0.351 0.139 -0.249 0.452 HYBRID 0.182 -0.072 0.131 0.235 SUM 0.532 0.067 -0.119 0.550 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Si 0.0000 0.0000 0.0000 2 C 1.8629 0.0000 0.0000 3 H -0.5313 1.3947 0.0000 4 H -0.5314 -0.7009 -1.2058 5 H 2.2741 -0.5063 0.8800 6 H 2.2668 1.0175 -0.0016 7 H 2.2658 -0.5108 -0.8807 8 Si -0.9063 -1.1109 1.9328 9 H -2.3928 -1.0731 1.8829 10 H -0.4467 -0.4286 3.1730 11 H -0.4580 -2.5294 1.9684 ATOMIC ORBITAL ELECTRON POPULATIONS 0.99847 0.84349 0.89948 0.91594 1.15270 1.05598 1.03731 1.03693 1.10719 1.10727 0.93961 0.94118 0.94120 0.97816 0.89298 0.89554 0.92304 1.10957 1.11209 1.11187 TOTAL ENERGY PARTITIONING IN PM3 ALL ENERGIES ARE IN ELECTRON VOLTS ONE-CENTER TERMS E-E: ELECTRON-ELECTRON REPULSION E-N: ELECTRON-NUCLEAR ATTRACTION ATOM E-E E-N (E-E + E-N) Si 1 31.0273 -87.3822 -56.3549 C 2 73.5369 -168.0120 -94.4751 H 3 4.5339 -14.4746 -9.9407 H 4 4.5346 -14.4757 -9.9411 H 5 3.2653 -12.2838 -9.0185 H 6 3.2762 -12.3043 -9.0281 H 7 3.2764 -12.3046 -9.0282 Si 8 31.5663 -88.0395 -56.4732 H 9 4.5534 -14.5057 -9.9523 H 10 4.5741 -14.5387 -9.9645 H 11 4.5723 -14.5358 -9.9635 TWO-CENTER TERMS J: RESONANCE ENERGY E-E: ELECTRON-ELECTRON REPULSION K: EXCHANGE ENERGY E-N: ELECTRON-NUCLEAR ATTRACTION N-N: NUCLEAR-NUCLEAR REPULSION C: COULOMBIC INTERACTION = E-E + E-N + N-N EE: TOTAL OF ELECTRONIC AND NUCLEAR ENERGIES ATOM J K E-E E-N N-N C EE PAIR C 2 Si 1 -9.0825 -3.7700 78.1725 -162.2095 85.5745 1.5375 -11.3150 H 3 Si 1 -6.6581 -3.8802 23.0980 -47.1442 25.1461 1.0999 -9.4383 H 3 C 2 0.0394 -0.0064 22.8950 -41.9915 19.2625 0.1660 0.1990 H 4 Si 1 -6.6578 -3.8801 23.0995 -47.1457 25.1457 1.0996 -9.4384 H 4 C 2 0.0394 -0.0064 22.8963 -41.9924 19.2622 0.1661 0.1991 H 4 H 3 0.0174 -0.0003 6.7734 -12.2348 5.5345 0.0731 0.0901 H 5 Si 1 0.0549 -0.0095 15.7357 -33.9804 18.4666 0.2219 0.2674 H 5 C 2 -10.4045 -5.6479 36.0959 -72.8139 40.1186 3.4007 -12.6518 H 5 H 3 -0.0200 -0.0051 4.1223 -8.1105 3.9626 -0.0256 -0.0507 H 5 H 4 -0.0200 -0.0051 4.1225 -8.1107 3.9625 -0.0256 -0.0507 H 6 Si 1 0.0479 -0.0091 15.7298 -33.9997 18.4954 0.2254 0.2642 H 6 C 2 -10.4188 -5.6581 36.1607 -72.8850 40.1334 3.4090 -12.6678 H 6 H 3 0.0382 -0.0038 5.0243 -9.8763 4.8224 -0.0295 0.0049 H 6 H 4 -0.0201 -0.0052 4.1335 -8.1249 3.9664 -0.0250 -0.0502 H 6 H 5 0.0307 -0.0003 6.3303 -13.4631 7.2231 0.0903 0.1208 ATOM J K E-E E-N N-N C EE PAIR H 7 Si 1 0.0474 -0.0091 15.7332 -34.0066 18.4992 0.2258 0.2641 H 7 C 2 -10.4171 -5.6577 36.1599 -72.8821 40.1302 3.4080 -12.6668 H 7 H 3 -0.0201 -0.0052 4.1337 -8.1255 3.9668 -0.0249 -0.0502 H 7 H 4 0.0383 -0.0038 5.0266 -9.8802 4.8241 -0.0296 0.0050 H 7 H 5 0.0308 -0.0003 6.3299 -13.4621 7.2224 0.0902 0.1208 H 7 H 6 0.0394 -0.0005 6.3339 -13.4594 7.2145 0.0891 0.1280 ATOM J K E-E E-N N-N C EE PAIR Si 8 Si 1 -5.1557 -2.6586 50.5574 -112.4861 62.7625 0.8337 -6.9805 Si 8 C 2 0.0506 -0.0128 55.8075 -112.1066 56.0422 -0.2569 -0.2191 Si 8 H 3 0.0311 -0.0024 15.9888 -31.5991 15.5146 -0.0957 -0.0669 Si 8 H 4 0.0314 -0.0024 15.9877 -31.5950 15.5117 -0.0957 -0.0667 Si 8 H 5 0.0315 -0.0070 12.8777 -27.5646 14.7604 0.0735 0.0980 Si 8 H 6 -0.0184 -0.0068 10.7378 -22.9663 12.2811 0.0525 0.0274 Si 8 H 7 -0.0184 -0.0068 10.7391 -22.9686 12.2820 0.0525 0.0273 ATOM J K E-E E-N N-N C EE PAIR H 9 Si 1 0.0150 -0.0025 15.6835 -31.1652 15.3645 -0.1172 -0.1046 H 9 C 2 -0.0043 -0.0101 13.9749 -25.6176 11.7368 0.0940 0.0797 H 9 H 3 0.0036 -0.0002 4.7198 -8.5167 3.8420 0.0452 0.0486 H 9 H 4 0.0034 -0.0002 4.7129 -8.5038 3.8361 0.0451 0.0483 H 9 H 5 -0.0007 -0.0002 3.0610 -6.0164 2.9360 -0.0194 -0.0203 H 9 H 6 0.0003 -0.0002 2.7192 -5.3399 2.6039 -0.0168 -0.0167 H 9 H 7 0.0003 -0.0002 2.7184 -5.3381 2.6030 -0.0168 -0.0167 H 9 Si 8 -6.7053 -3.9198 23.2909 -47.3609 25.1926 1.1227 -9.5024 ATOM J K E-E E-N N-N C EE PAIR H 10 Si 1 0.0313 -0.0019 15.7159 -31.1834 15.3486 -0.1189 -0.0895 H 10 C 2 0.0039 -0.0006 16.7306 -30.6434 14.0272 0.1144 0.1176 H 10 H 3 0.0038 -0.0003 4.6809 -8.4369 3.8017 0.0457 0.0492 H 10 H 4 -0.0093 -0.0111 3.9449 -7.1101 3.2037 0.0385 0.0181 H 10 H 5 -0.0057 -0.0005 4.0780 -8.0070 3.9027 -0.0264 -0.0326 H 10 H 6 0.0002 0.0000 3.3304 -6.5332 3.1819 -0.0210 -0.0208 H 10 H 7 0.0000 0.0000 3.0300 -5.9438 2.8948 -0.0191 -0.0191 H 10 Si 8 -6.6995 -3.9151 23.3436 -47.4173 25.1878 1.1141 -9.5005 H 10 H 9 0.0062 0.0000 6.8066 -12.2551 5.5255 0.0770 0.0832 ATOM J K E-E E-N N-N C EE PAIR H 11 Si 1 0.0318 -0.0020 15.6955 -31.1458 15.3316 -0.1187 -0.0889 H 11 C 2 0.0037 -0.0006 16.6912 -30.5741 13.9968 0.1139 0.1170 H 11 H 3 -0.0093 -0.0110 3.9416 -7.1051 3.2018 0.0384 0.0181 H 11 H 4 0.0039 -0.0003 4.6763 -8.4291 3.7984 0.0456 0.0492 H 11 H 5 -0.0056 -0.0005 4.0659 -7.9841 3.8919 -0.0262 -0.0323 H 11 H 6 0.0000 0.0000 3.0238 -5.9324 2.8895 -0.0190 -0.0191 H 11 H 7 0.0002 0.0000 3.3235 -6.5202 3.1758 -0.0209 -0.0207 H 11 Si 8 -6.7011 -3.9160 23.3407 -47.4149 25.1896 1.1155 -9.5016 H 11 H 9 0.0066 0.0000 6.8029 -12.2496 5.5235 0.0768 0.0834 H 11 H 10 0.0101 -0.0001 6.8220 -12.2701 5.5266 0.0785 0.0885 *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -452.8570 EV ELECTRON-ELECTRON (TWO-ELECTRON) 168.7169 EV TOTAL OF ONE-CENTER TERMS -284.1401 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -78.3593 EV EXCHANGE ENERGY -43.0541 EV EXCHANGE + RESONANCE ENERGY: -121.4135 EV ELECTRON-ELECTRON REPULSION 791.7277 EV ELECTRON-NUCLEAR ATTRACTION -1592.1989 EV NUCLEAR-NUCLEAR REPULSION 819.8028 EV TOTAL ELECTROSTATIC INTERACTION 19.3315 EV GRAND TOTAL OF TWO-CENTER TERMS -102.0819 EV --------------------------------------- ETOT (EONE + ETWO) -386.2220 EV TOTAL CPU TIME: 0.37 SECONDS == MOPAC DONE == JOB FINISHED