******************************************************************************* ** Site#: 30248 For non-commercial use only Version 20.288W 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 20.288W, James J. P. Stewart, ** ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 160** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Sat May 8 07:50:59 2021 * * PM7 - The PM7 Hamiltonian to be used * MMOK - APPLY MM CORRECTION TO CONH BARRIER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED * AUX - OUTPUT AUXILIARY INFORMATION * ENPART - ENERGY TO BE PARTITIONED INTO COMPONENTS * VECTORS - FINAL EIGENVECTORS TO BE PRINTED * DENSITY - FINAL DENSITY MATRIX TO BE PRINTED * BONDS - FINAL BOND-ORDER MATRIX TO BE PRINTED * GRAPH - GENERATE FILE FOR GRAPHICS * PI - BONDS MATRIX, SPLIT INTO SIGMA-PI-DELL COMPONENTS, TO BE PRINTED ******************************************************************************* PM7 GRAPHF + AUX BONDS DENSITY PI ENPART + + MMOK GRAPHF VECTORS Jobname = diene ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 0.10394000 * 0.78489000 * 1.17686000 * 2 C -0.29097000 * 0.41629000 * 2.59763000 * 3 O 0.26146000 * -0.84911000 * 2.92927000 * 4 C -0.26228000 * -0.01562000 * 0.13967000 * 5 C 0.13262000 * 0.35298000 * -1.28109000 * 6 C -0.23359000 * -0.44753000 * -2.31828000 * 7 C 0.16131000 * -0.07892000 * -3.73904000 * 8 H 0.66997000 * 1.67400000 * 0.99250000 * 9 H -1.35746000 * 0.37010000 * 2.67079000 * 10 H 0.08127000 * 1.15650000 * 3.27470000 * 11 H 1.25819000 * -0.80595000 * 2.86090000 * 12 H -0.82831000 * -0.90473000 * 0.32404000 * 13 H 0.69866000 * 1.24209000 * -1.46546000 * 14 H -0.79962000 * -1.33664000 * -2.13391000 * 15 H -0.71985000 * 0.04788000 * -4.33265000 * 16 H 0.76292000 * -0.85944000 * -4.15591000 * 17 H 0.71887000 * 0.83426000 * -3.72872000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.1039 0.7849 1.1769 2 C -0.2910 0.4163 2.5976 3 O 0.2615 -0.8491 2.9293 4 C -0.2623 -0.0156 0.1397 5 C 0.1326 0.3530 -1.2811 6 C -0.2336 -0.4475 -2.3183 7 C 0.1613 -0.0789 -3.7390 8 H 0.6700 1.6740 0.9925 9 H -1.3575 0.3701 2.6708 10 H 0.0813 1.1565 3.2747 11 H 1.2582 -0.8060 2.8609 12 H -0.8283 -0.9047 0.3240 13 H 0.6987 1.2421 -1.4655 14 H -0.7996 -1.3366 -2.1339 15 H -0.7199 0.0479 -4.3327 16 H 0.7629 -0.8594 -4.1559 17 H 0.7189 0.8343 -3.7287 General Reference for PM7: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) https://link.springer.com/article/10.1007/s00894-012-1667-x Empirical Formula: C6 H10 O = 17 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 20 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 128.213 HEAT: -22.36694 CYCLE: 2 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 90.510 HEAT: -27.17626 CYCLE: 3 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 81.211 HEAT: -27.67916 CYCLE: 4 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 40.802 HEAT: -28.81839 CYCLE: 5 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 62.912 HEAT: -28.91263 CYCLE: 6 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 66.931 HEAT: -29.05834 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 47.969 HEAT: -29.33478 CYCLE: 8 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 37.223 HEAT: -29.38368 CYCLE: 9 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 47.198 HEAT: -29.45218 CYCLE: 10 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 15.364 HEAT: -29.77599 CYCLE: 11 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 14.937 HEAT: -29.79247 CYCLE: 12 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 11.472 HEAT: -29.82261 CYCLE: 13 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 8.649 HEAT: -29.85161 CYCLE: 14 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.932 HEAT: -29.87458 CYCLE: 15 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.016 HEAT: -29.89647 CYCLE: 16 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 3.109 HEAT: -29.91291 CYCLE: 17 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.702 HEAT: -29.93369 CYCLE: 18 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.667 HEAT: -29.96596 CYCLE: 19 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 5.926 HEAT: -29.99217 CYCLE: 20 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 4.769 HEAT: -30.01208 CYCLE: 21 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 3.171 HEAT: -30.02685 CYCLE: 22 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.126 HEAT: -30.04236 CYCLE: 23 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.404 HEAT: -30.05148 CYCLE: 24 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.345 HEAT: -30.06003 CYCLE: 25 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.004 HEAT: -30.06940 CYCLE: 26 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.107 HEAT: -30.08112 CYCLE: 27 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.475 HEAT: -30.08978 CYCLE: 28 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.270 HEAT: -30.09888 CYCLE: 29 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.554 HEAT: -30.11204 CYCLE: 30 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.108 HEAT: -30.12176 CYCLE: 31 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.960 HEAT: -30.13442 CYCLE: 32 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.038 HEAT: -30.15498 CYCLE: 33 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.642 HEAT: -30.17979 CYCLE: 34 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.824 HEAT: -30.20390 CYCLE: 35 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.617 HEAT: -30.23099 CYCLE: 36 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 3.489 HEAT: -30.25084 CYCLE: 37 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.778 HEAT: -30.27191 CYCLE: 38 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.343 HEAT: -30.29318 CYCLE: 39 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.964 HEAT: -30.31429 CYCLE: 40 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.138 HEAT: -30.33338 CYCLE: 41 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.132 HEAT: -30.35054 CYCLE: 42 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.958 HEAT: -30.37779 CYCLE: 43 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.427 HEAT: -30.41050 CYCLE: 44 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.217 HEAT: -30.44352 CYCLE: 45 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.381 HEAT: -30.49090 CYCLE: 46 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 4.832 HEAT: -30.54037 CYCLE: 47 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.136 HEAT: -30.57072 CYCLE: 48 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 4.503 HEAT: -30.59233 CYCLE: 49 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 2.629 HEAT: -30.60699 CYCLE: 50 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.170 HEAT: -30.61893 CYCLE: 51 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 1.994 HEAT: -30.62599 CYCLE: 52 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 2.064 HEAT: -30.63456 CYCLE: 53 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.031 HEAT: -30.63973 CYCLE: 54 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.255 HEAT: -30.64857 CYCLE: 55 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.491 HEAT: -30.66146 CYCLE: 56 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.359 HEAT: -30.67192 CYCLE: 57 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 2.108 HEAT: -30.67963 CYCLE: 58 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.610 HEAT: -30.68790 CYCLE: 59 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.230 HEAT: -30.69114 CYCLE: 60 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 0.836 HEAT: -30.69465 GRADIENT = 0.83602 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- PM7 GRAPHF AUX BONDS DENSITY PI ENPART +MMOK GRAPHF VECTORS Jobname = diene GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 20.288W) Sat May 8 07:50:59 2021 No. of days remaining = 160 FINAL HEAT OF FORMATION = -30.69465 KCAL/MOL = -128.42641 KJ/MOL TOTAL ENERGY = -1166.69458 EV ELECTRONIC ENERGY = -4800.35914 EV POINT GROUP: C1 CORE-CORE REPULSION = 3633.66456 EV COSMO AREA = 155.92 SQUARE ANGSTROMS COSMO VOLUME = 141.99 CUBIC ANGSTROMS GRADIENT NORM = 0.83602 = 0.20276 PER ATOM IONIZATION POTENTIAL = 9.154475 EV HOMO LUMO ENERGIES (EV) = -9.154 0.092 NO. OF FILLED LEVELS = 20 MOLECULAR WEIGHT = 98.1444 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 16 H 10 7.70111 H 11 H 17 3.53927 H 13 H 9 1.96333 SCF CALCULATIONS = 65 WALL-CLOCK TIME = 0.395 SECONDS COMPUTATION TIME = 1.891 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 0.00599208 * 0.86969606 * 1.15761552 * 2 C -0.19951682 * 0.47717168 * 2.58452669 * 3 O 0.04979136 * -0.89767839 * 2.80876607 * 4 C -0.08297808 * -0.01222884 * 0.15338419 * 5 C 0.15977765 * 0.35341040 * -1.23415595 * 6 C -0.14613255 * -0.45963062 * -2.25522838 * 7 C 0.10872545 * -0.10293673 * -3.67659332 * 8 H 0.22587567 * 1.92123774 * 0.99351207 * 9 H -1.26100841 * 0.58490264 * 2.89411317 * 10 H 0.44126855 * 1.06021447 * 3.27464651 * 11 H 0.92903807 * -1.14643238 * 2.45912811 * 12 H -0.34492146 * -1.05751117 * 0.34389490 * 13 H 0.61246990 * 1.33112376 * -1.40274226 * 14 H -0.60733921 * -1.43502137 * -2.09887041 * 15 H -0.83291393 * -0.02493198 * -4.24074823 * 16 H 0.72111370 * -0.86854593 * -4.17576476 * 17 H 0.63371259 * 0.85510319 * -3.79170073 * CARTESIAN COORDINATES 1 C 0.005992080 0.869696061 1.157615524 2 C -0.199516823 0.477171684 2.584526685 3 O 0.049791356 -0.897678393 2.808766069 4 C -0.082978082 -0.012228838 0.153384186 5 C 0.159777649 0.353410402 -1.234155949 6 C -0.146132546 -0.459630621 -2.255228383 7 C 0.108725447 -0.102936732 -3.676593318 8 H 0.225875672 1.921237740 0.993512073 9 H -1.261008409 0.584902641 2.894113175 10 H 0.441268547 1.060214472 3.274646506 11 H 0.929038073 -1.146432378 2.459128113 12 H -0.344921465 -1.057511169 0.343894897 13 H 0.612469899 1.331123765 -1.402742258 14 H -0.607339212 -1.435021372 -2.098870408 15 H -0.832913930 -0.024931984 -4.240748225 16 H 0.721113699 -0.868545931 -4.175764763 17 H 0.633712586 0.855103186 -3.791700725 Empirical Formula: C6 H10 O = 17 atoms MOLECULAR POINT GROUP : C1 EIGENVECTORS Root No. 12 13 14 15 16 17 18 19 12 A 13 A 14 A 15 A 16 A 17 A 18 A 19 A -14.490 -14.364 -13.241 -12.774 -12.354 -11.832 -11.519 -10.729 S C 1 -0.0174 0.0153 0.0009 -0.0592 -0.0167 -0.0213 -0.0151 0.0790 Px C 1 -0.0090 0.0539 -0.1400 -0.0052 -0.1225 -0.1291 0.3567 -0.0648 Py C 1 -0.0236 0.0964 -0.2787 0.1213 0.1809 0.2908 0.0430 -0.0598 Pz C 1 0.0259 -0.2808 -0.2427 0.0767 -0.1307 -0.1527 -0.1621 0.2162 S C 2 0.0136 -0.0504 0.0441 0.0385 0.0032 -0.0574 -0.0071 -0.0062 Px C 2 -0.1152 0.0695 -0.1425 -0.1069 -0.1516 -0.1271 -0.2390 -0.1474 Py C 2 0.0534 0.1335 -0.0162 -0.1085 -0.1672 -0.1570 -0.0763 -0.0727 Pz C 2 -0.0205 0.3747 0.0959 -0.1043 0.0546 0.1685 0.1512 -0.2260 S O 3 0.0228 0.0869 -0.1125 -0.0974 -0.1542 -0.1213 -0.0838 -0.0083 Px O 3 -0.0214 0.0004 0.2494 0.0787 0.2510 0.2485 0.0600 0.3689 Py O 3 -0.1120 -0.0604 0.0200 0.1015 0.2272 0.2450 0.0014 0.2060 Pz O 3 -0.0182 0.3647 -0.0376 -0.3020 -0.2034 -0.0080 -0.2052 0.7244 S C 4 0.0014 0.1181 -0.0555 0.0197 0.0323 -0.0335 -0.0164 -0.0069 Px C 4 0.0618 -0.0361 -0.0215 0.0441 -0.1418 -0.2775 0.4462 0.0649 Py C 4 -0.0261 -0.0451 0.4488 0.0399 0.0849 -0.2581 -0.1161 -0.0301 Pz C 4 0.0024 0.1491 0.1309 -0.2914 -0.1598 0.1802 0.1274 -0.0748 S C 5 0.0153 -0.1605 -0.0018 -0.0515 0.0042 -0.0392 -0.0283 0.0251 Px C 5 0.2139 -0.0576 -0.1432 0.0063 -0.2236 0.0048 0.4182 0.1493 Py C 5 0.0108 -0.1766 -0.1127 0.0469 -0.2150 0.3069 -0.2174 -0.0800 Pz C 5 0.0357 -0.1213 -0.0639 0.3570 0.0223 -0.2212 -0.0782 0.0853 S C 6 -0.0007 0.0679 0.0409 0.0216 -0.0044 -0.0180 0.0164 -0.0080 Px C 6 0.2738 0.1259 -0.0882 -0.0653 0.1092 -0.1571 0.2757 0.1213 Py C 6 -0.1603 0.1872 -0.0847 -0.1856 0.3539 -0.1370 -0.0980 -0.0610 Pz C 6 -0.0548 -0.0751 0.3033 -0.2498 -0.1202 0.0938 0.0928 -0.0284 S C 7 -0.0032 0.0146 -0.0264 0.0298 0.0510 -0.0489 -0.0122 0.0092 Px C 7 0.5897 0.1927 0.1776 0.1499 -0.0772 0.0947 -0.1772 -0.0569 Py C 7 -0.3666 0.2684 0.1616 0.3776 -0.2967 0.0458 0.0628 0.0289 Pz C 7 0.0736 0.2804 -0.2344 0.3269 0.1504 -0.1583 -0.0774 0.0316 S H 8 -0.0283 0.1120 -0.2067 0.0425 0.1166 0.2328 0.1080 -0.0450 S H 9 0.0860 0.0112 0.1484 0.0705 0.1169 0.0924 0.2210 0.0590 S H 10 -0.0279 0.2245 -0.0010 -0.1227 -0.1156 -0.0822 -0.0720 -0.2743 S H 11 0.0193 -0.0552 0.1430 0.0873 0.1413 0.1042 0.1039 0.0123 S H 12 0.0106 0.1060 -0.3258 -0.0494 -0.0433 0.2726 0.0236 -0.0317 S H 13 0.0717 -0.1970 -0.1149 -0.0248 -0.2361 0.2470 -0.0220 -0.0066 S H 14 0.0153 -0.1278 0.1316 0.1350 -0.3163 0.1744 -0.0032 -0.0078 S H 15 -0.4011 -0.1976 -0.0291 -0.1870 0.0029 -0.0271 0.1547 0.0366 S H 16 0.3847 -0.1393 0.0558 -0.2321 0.1032 0.0461 -0.0976 -0.0519 S H 17 -0.0313 0.2103 0.1681 0.2968 -0.2254 0.0646 -0.0261 0.0008 Root No. 20 21 22 23 24 25 26 27 20 A 21 A 22 A 23 A 24 A 25 A 26 A 27 A -9.154 0.092 1.820 2.946 3.868 4.339 5.022 5.183 S C 1 0.0015 -0.0048 -0.0159 -0.0414 0.1504 -0.1846 -0.0599 -0.2408 Px C 1 0.5123 0.5354 -0.3774 0.1465 -0.0303 0.0406 0.0267 0.0290 Py C 1 -0.0829 -0.1011 0.0864 0.0356 -0.1007 0.0782 0.2527 0.0751 Pz C 1 0.0670 0.0528 -0.0218 -0.0467 0.3728 -0.4136 0.1705 -0.1493 S C 2 0.0070 0.0196 -0.0250 -0.1581 -0.2366 0.1981 0.0673 0.0679 Px C 2 -0.1382 -0.0071 -0.0239 -0.1448 -0.1079 0.0928 0.0690 0.0756 Py C 2 -0.0323 -0.0491 0.0842 0.6548 0.0285 0.0260 0.0179 0.0079 Pz C 2 -0.0192 0.0007 -0.0111 -0.1133 0.3899 -0.4074 0.0877 -0.2321 S O 3 -0.0176 -0.0219 0.0323 0.2456 0.0197 0.0060 -0.0275 0.0136 Px O 3 0.0447 -0.0087 0.0155 0.1777 0.0136 0.0126 -0.0610 0.0313 Py O 3 -0.0223 -0.0600 0.0793 0.4523 0.0802 -0.0389 -0.0087 -0.0215 Pz O 3 0.1048 0.0275 -0.0283 -0.1940 -0.0785 0.0609 0.0166 0.0254 S C 4 -0.0004 -0.0052 0.0120 0.0761 -0.1315 -0.1141 0.0921 -0.2091 Px C 4 0.3776 -0.4410 0.5277 -0.0689 -0.0690 -0.0029 0.0474 -0.0766 Py C 4 -0.1157 0.0951 -0.1117 0.0558 -0.0759 -0.0543 0.2939 -0.0907 Pz C 4 0.0312 -0.0534 0.0696 0.0019 0.3564 0.0316 0.0642 0.4721 S C 5 -0.0039 -0.0000 -0.0027 -0.0326 0.1493 -0.0525 -0.1250 0.1748 Px C 5 -0.4091 -0.3526 -0.5105 0.0502 -0.0631 -0.0130 0.1515 -0.0464 Py C 5 0.1696 0.1620 0.2367 0.0038 -0.1000 -0.0189 0.3145 -0.0430 Pz C 5 -0.0285 -0.0232 -0.0276 -0.0518 0.3428 0.0465 0.1096 0.5214 S C 6 0.0037 -0.0084 0.0136 0.0111 -0.1177 -0.2073 0.0366 0.2755 Px C 6 -0.4565 0.5022 0.4094 -0.0154 -0.0615 -0.0827 0.1068 0.0737 Py C 6 0.2196 -0.2371 -0.1782 0.0202 -0.0879 -0.1198 0.2826 0.1478 Pz C 6 -0.0230 0.0251 0.0362 -0.0141 0.2994 0.4322 0.2563 -0.1454 S C 7 0.0005 0.0016 -0.0017 -0.0110 0.1244 0.1449 0.0053 -0.0442 Px C 7 0.1325 -0.0282 -0.0020 0.0032 -0.0571 -0.0787 0.0857 0.0781 Py C 7 -0.0618 0.0117 0.0038 0.0063 -0.0814 -0.1110 0.2142 0.1370 Pz C 7 0.0075 0.0017 -0.0045 -0.0240 0.3330 0.4638 0.1593 -0.2474 S H 8 0.0160 0.0026 -0.0081 -0.1129 0.0551 -0.0031 -0.1893 0.0977 S H 9 0.1339 0.0873 -0.0718 0.0032 -0.0457 0.0631 -0.0112 0.0887 S H 10 -0.1116 -0.0559 0.0378 -0.0614 -0.0164 0.0423 -0.1643 0.0397 S H 11 0.0297 0.0239 -0.0343 -0.3362 -0.0157 -0.0316 0.0904 -0.0614 S H 12 0.0233 0.0184 0.0146 0.0163 -0.0846 0.0431 0.2375 -0.0112 S H 13 -0.0142 0.0162 -0.0182 -0.0069 0.0879 0.0878 -0.2571 -0.0045 S H 14 -0.0042 -0.0020 -0.0005 0.0100 -0.0813 -0.0593 0.2573 -0.0347 S H 15 -0.1197 0.0831 0.0746 -0.0055 0.0437 0.0816 0.1566 -0.0292 S H 16 0.1124 -0.0780 -0.0664 0.0035 0.0413 0.0793 0.1981 -0.0174 S H 17 0.0077 -0.0057 -0.0077 -0.0039 0.0551 0.0799 -0.2632 -0.1483 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.233270 4.2333 1.09645 3.13682 2 C -0.003275 4.0033 1.07889 2.92438 3 O -0.542436 6.5424 1.85131 4.69113 4 C -0.127069 4.1271 1.08526 3.04181 5 C -0.208468 4.2085 1.08088 3.12759 6 C -0.095366 4.0954 1.09063 3.00474 7 C -0.451629 4.4516 1.04810 3.40352 8 H 0.150846 0.8492 0.84915 9 H 0.152697 0.8473 0.84730 10 H 0.121223 0.8788 0.87878 11 H 0.312518 0.6875 0.68748 12 H 0.159989 0.8400 0.84001 13 H 0.151461 0.8485 0.84854 14 H 0.143998 0.8560 0.85600 15 H 0.158709 0.8413 0.84129 16 H 0.157421 0.8426 0.84258 17 H 0.152650 0.8474 0.84735 DIPOLE X Y Z TOTAL POINT-CHG. 0.614 1.276 -1.443 2.022 HYBRID 0.293 -0.202 -0.201 0.408 SUM 0.907 1.074 -1.643 2.162 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.096451 PX C 1 0.016473 1.047486 PY C 1 0.060099 0.006948 1.084064 PZ C 1 0.011244 -0.000466 -0.013411 1.005268 S C 2 0.250690 -0.062282 -0.143054 0.418147 1.078891 PX C 2 0.068735 0.134721 -0.053500 0.117601 -0.030986 1.120439 PY C 2 0.103277 -0.043909 0.056904 0.167751 0.098284 0.065822 PZ C 2 -0.460615 0.118466 0.205034 -0.627217 0.038287 0.002976 S O 3 0.013336 -0.012965 0.013468 0.022878 0.076001 0.057262 PX O 3 -0.004012 -0.023642 0.009122 -0.002451 -0.047282 0.079268 PY O 3 -0.002857 -0.000221 0.028863 -0.014439 0.379684 0.198925 PZ O 3 0.069973 -0.017930 -0.028206 0.090198 -0.094084 -0.045785 S C 4 0.337901 -0.033346 -0.329088 -0.372811 -0.004287 0.006773 PX C 4 0.037797 0.903210 -0.188935 0.029316 0.014991 -0.056459 PY C 4 0.332872 -0.206476 -0.169038 -0.386970 0.008814 0.015825 PZ C 4 0.376458 0.046658 -0.379682 -0.267908 0.000486 -0.002039 S C 5 -0.018072 -0.006273 -0.007470 0.012490 0.027386 0.005861 PX C 5 -0.004223 -0.026411 0.003084 0.000192 -0.006595 -0.009006 PY C 5 -0.010943 -0.000127 -0.003447 -0.007660 -0.005568 0.002555 PZ C 5 -0.011297 -0.000468 0.007823 0.003285 0.036676 0.006746 S C 6 0.025152 0.010809 -0.019743 -0.023211 -0.002751 -0.001353 PX C 6 0.016134 -0.223909 0.033747 -0.037952 -0.006185 0.017895 PY C 6 0.010904 0.109953 -0.028548 0.000358 -0.000033 -0.009333 PZ C 6 0.024521 -0.003650 -0.016458 -0.018599 -0.003309 -0.000086 S C 7 -0.003269 -0.001001 0.003307 0.003565 0.002580 0.000632 PX C 7 0.000001 0.025980 -0.005215 0.002100 0.000124 -0.001587 PY C 7 0.001533 -0.010635 0.001104 -0.003021 -0.000871 0.000439 PZ C 7 -0.007195 -0.001577 0.006710 0.006837 0.004749 0.001150 S H 8 0.565817 0.167236 0.773384 -0.123866 -0.022449 -0.013715 S H 9 -0.002954 -0.034567 0.010168 -0.014411 0.520115 -0.794299 S H 10 -0.017650 0.027643 0.002193 -0.019151 0.531040 0.503807 S H 11 -0.007914 0.016485 -0.015841 -0.019257 0.051490 -0.018817 S H 12 0.001668 -0.004398 0.012400 0.011845 -0.019211 -0.006027 S H 13 -0.015382 -0.018616 0.017760 0.009896 0.001084 0.001882 S H 14 0.001658 -0.000070 -0.003206 -0.003052 -0.001686 -0.000308 S H 15 0.003042 -0.033942 0.004397 -0.005867 -0.001257 0.002529 S H 16 0.000599 0.032729 -0.007030 0.002981 0.000230 -0.002613 S H 17 -0.001814 0.002105 0.000578 0.002020 0.000741 -0.000004 PY C 2 PZ C 2 S O 3 PX O 3 PY O 3 PZ O 3 ------------------------------------------------------------------------------ PY C 2 0.806787 PZ C 2 0.057639 0.997158 S O 3 -0.272782 0.037850 1.851311 PX O 3 0.054485 -0.003639 -0.187020 1.498765 PY O 3 -0.776859 0.103529 -0.171158 0.122298 1.334775 PZ O 3 0.190605 0.116756 0.130747 0.197943 0.112297 1.857585 S C 4 -0.012162 0.018435 -0.013137 -0.009131 -0.021757 0.025633 PX C 4 -0.027875 0.000490 -0.017804 -0.006607 -0.053941 0.024929 PY C 4 0.008226 0.003470 0.007287 0.006673 -0.004464 -0.016907 PZ C 4 -0.030524 0.009762 -0.013119 -0.009875 -0.031583 0.011616 S C 5 0.010212 -0.046364 0.003652 0.001433 0.001620 0.000560 PX C 5 0.000461 0.008670 -0.000268 -0.000450 0.001395 0.003021 PY C 5 -0.004178 0.013060 -0.002051 -0.001230 -0.002738 -0.000516 PZ C 5 0.017449 -0.062302 0.006464 0.002667 0.005102 -0.001243 S C 6 -0.002557 0.006488 -0.000873 -0.000286 -0.002411 -0.000334 PX C 6 0.008679 0.005484 0.005395 0.001872 0.015650 -0.012293 PY C 6 -0.005875 0.003675 -0.003129 -0.001232 -0.008815 0.005072 PZ C 6 -0.002792 0.006205 -0.000691 -0.000311 -0.001612 -0.000825 S C 7 0.001489 -0.004938 0.000575 0.000239 0.000731 -0.000080 PX C 7 -0.001501 0.000824 -0.000786 -0.000288 -0.002103 0.001148 PY C 7 0.000312 0.001379 0.000209 0.000099 0.000717 -0.000617 PZ C 7 0.002926 -0.009150 0.001063 0.000434 0.001418 0.000025 S H 8 0.023328 0.014438 0.016313 0.000871 0.060773 -0.030583 S H 9 0.061694 0.216391 -0.020751 0.009699 -0.002340 0.010378 S H 10 0.420494 0.502571 0.013651 -0.063903 -0.052227 -0.055347 S H 11 0.017248 0.000008 0.325958 0.803332 -0.144296 -0.337856 S H 12 -0.014380 0.034090 -0.002330 -0.012084 -0.003681 -0.021168 S H 13 0.000180 -0.003361 -0.000315 -0.000705 0.001931 0.001998 S H 14 -0.001061 0.003403 -0.000593 -0.000278 -0.000711 0.000646 S H 15 0.001128 0.001324 0.000755 0.000238 0.002307 -0.001841 S H 16 -0.001859 0.000608 -0.000975 -0.000356 -0.002664 0.001710 S H 17 0.000278 -0.001378 0.000072 0.000055 0.000003 0.000230 S C 4 PX C 4 PY C 4 PZ C 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S C 4 1.085260 PX C 4 -0.019823 0.982204 PY C 4 -0.071481 0.019773 1.084343 PZ C 4 0.004324 -0.007920 -0.015240 0.975263 S C 5 0.281550 0.077563 0.128968 -0.448024 1.080875 PX C 5 -0.084167 0.229070 -0.083557 0.143392 0.027857 1.061351 PY C 5 -0.127046 -0.094215 0.052465 0.184682 0.060609 0.013478 PZ C 5 0.448308 0.130678 0.190461 -0.594883 -0.006593 -0.001220 S C 6 -0.019150 0.000514 0.012754 0.010569 0.336857 -0.113546 PX C 6 0.002148 0.012660 0.006954 0.006196 0.116659 0.762617 PY C 6 0.009063 -0.007571 -0.007190 0.004362 0.307089 -0.416213 PZ C 6 -0.011512 -0.006687 -0.003200 -0.000736 0.379115 -0.084772 S C 7 0.028120 0.005284 0.006818 -0.037930 -0.015203 -0.005560 PX C 7 -0.005481 -0.012100 0.001574 0.006046 -0.007615 -0.066286 PY C 7 -0.005942 0.004098 -0.001019 0.008828 -0.018243 0.029700 PZ C 7 0.047367 0.009498 0.012137 -0.062291 -0.020627 -0.001460 S H 8 0.006987 0.000896 -0.014730 -0.006603 -0.022207 0.005610 S H 9 0.005214 0.105305 -0.013664 0.016832 -0.001910 -0.000932 S H 10 0.032565 -0.065232 0.038858 0.022489 -0.006447 0.001416 S H 11 0.013020 0.028795 -0.013546 0.020823 -0.002736 0.000304 S H 12 0.560107 -0.188970 -0.767590 0.140033 -0.003319 0.009646 S H 13 -0.000659 0.004478 -0.009041 0.016341 0.560729 0.332412 S H 14 -0.021952 -0.006046 -0.009676 0.026783 -0.001122 0.005497 S H 15 -0.002591 0.004361 -0.000757 0.003855 0.021666 0.087916 S H 16 -0.002827 -0.006010 -0.001527 0.003307 0.025760 -0.093004 S H 17 0.003285 0.000422 0.001869 -0.006468 -0.020445 0.000198 PY C 5 PZ C 5 S C 6 PX C 6 PY C 6 PZ C 6 ------------------------------------------------------------------------------ PY C 5 1.081015 PZ C 5 -0.014903 0.985227 S C 6 -0.308911 -0.382007 1.090627 PX C 6 -0.415775 -0.088605 -0.025823 0.979386 PY C 6 -0.013227 -0.362522 -0.062356 0.043914 1.053659 PZ C 6 -0.362312 -0.285001 0.007953 -0.003142 -0.010262 0.971693 S C 7 -0.010091 0.009887 0.247346 0.080338 0.119505 -0.409533 PX C 7 0.027778 -0.004773 -0.079696 0.128273 -0.066488 0.129459 PY C 7 -0.015100 0.001915 -0.108246 -0.065389 0.049038 0.172723 PZ C 7 0.011588 0.013247 0.467017 0.140230 0.196764 -0.636598 S H 8 0.009485 -0.028003 0.002108 0.000125 0.003867 0.003456 S H 9 -0.001045 -0.001325 0.002508 -0.031987 0.016635 0.000190 S H 10 0.003699 -0.009843 0.001860 0.023606 -0.009104 0.002863 S H 11 0.002000 -0.005185 0.000872 -0.007085 0.004161 0.000702 S H 12 0.006198 -0.019630 -0.015715 -0.024994 -0.003817 -0.012013 S H 13 0.721999 -0.126724 0.003191 -0.006676 -0.007475 -0.011357 S H 14 0.017810 0.015292 0.564997 -0.338449 -0.719432 0.118042 S H 15 -0.058434 -0.012322 0.005346 -0.040260 0.020940 -0.014777 S H 16 0.021995 -0.027278 0.003548 0.040112 -0.016455 -0.010310 S H 17 0.020784 0.015218 0.013215 0.003317 -0.001827 -0.002991 S C 7 PX C 7 PY C 7 PZ C 7 S H 8 S H 9 ------------------------------------------------------------------------------ S C 7 1.048104 PX C 7 0.007766 1.172539 PY C 7 0.010528 -0.001258 1.175762 PZ C 7 -0.039069 0.023087 0.032108 1.055223 S H 8 -0.002068 0.000271 0.000035 -0.003668 0.849154 S H 9 -0.000384 0.003753 -0.001410 -0.000716 0.018610 0.847303 S H 10 -0.000993 -0.002263 0.001346 -0.001909 -0.013559 0.006487 S H 11 -0.000510 0.000930 -0.000319 -0.000968 -0.000962 0.095300 S H 12 0.000566 0.001060 -0.002087 0.003595 0.081569 0.004360 S H 13 -0.021323 0.005622 0.007655 -0.031586 0.019376 -0.003791 S H 14 -0.010912 0.007847 0.015086 -0.018362 0.001650 0.000090 S H 15 0.496841 -0.732969 0.051072 -0.412026 0.000298 -0.004924 S H 16 0.497609 0.466892 -0.602056 -0.361120 0.000772 0.004895 S H 17 0.498473 0.405121 0.743405 -0.056696 -0.000858 0.000197 S H 10 S H 11 S H 12 S H 13 S H 14 S H 15 ------------------------------------------------------------------------------ S H 10 0.878777 S H 11 0.010570 0.687482 S H 12 0.008205 0.024311 0.840011 S H 13 0.000324 0.000585 0.064119 0.848539 S H 14 0.000879 0.000467 0.020673 0.081847 0.856002 S H 15 0.003755 -0.001003 -0.003838 0.001937 -0.005663 0.841291 S H 16 -0.003065 0.001236 0.001723 0.003190 -0.010824 0.040411 S H 17 -0.000577 -0.000082 0.001407 0.020416 0.063266 0.035673 S H 16 S H 17 ------------------------------ S H 16 0.842579 S H 17 0.034480 0.847350 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.09645 1.04749 1.08406 1.00527 2 C 1.07889 1.12044 0.80679 0.99716 3 O 1.85131 1.49877 1.33478 1.85759 4 C 1.08526 0.98220 1.08434 0.97526 5 C 1.08088 1.06135 1.08101 0.98523 6 C 1.09063 0.97939 1.05366 0.97169 7 C 1.04810 1.17254 1.17576 1.05522 8 H 0.84915 9 H 0.84730 10 H 0.87878 11 H 0.68748 12 H 0.84001 13 H 0.84854 14 H 0.85600 15 H 0.84129 16 H 0.84258 17 H 0.84735 SIGMA-PI BOND-ORDER MATRIX S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 1 C 1 C 1 C 2 C 2 C 2 ------------------------------------------------------------------------------ S-SIGMA C 1 0.986687 P-SIGMA C 1 0.000000 1.956434 P-PI C 1 0.000000 0.000000 1.029750 S-SIGMA C 2 0.062846 0.198459 0.000731 0.981690 P-SIGMA C 2 0.227035 0.481143 0.000161 0.000000 2.840348 P-PI C 2 0.000521 0.001157 0.035161 0.000000 0.000000 0.080394 S-SIGMA O 3 0.000178 0.000031 0.000842 0.005776 0.079017 0.000105 P-SIGMA O 3 0.002478 0.006134 0.000831 0.153749 0.668932 0.004001 P-PI O 3 0.002443 0.001600 0.002378 0.001498 0.013101 0.029089 S-SIGMA C 4 0.114177 0.248397 0.000002 0.000018 0.000235 0.000298 P-SIGMA C 4 0.253932 0.374334 0.000057 0.000002 0.000020 0.000825 P-PI C 4 0.000022 0.000274 0.916741 0.000300 0.000017 0.004464 S-SIGMA C 5 0.000327 0.000121 0.000130 0.000750 0.002149 0.000139 P-SIGMA C 5 0.000171 0.000008 0.000041 0.001364 0.003874 0.000372 P-PI C 5 0.000095 0.000089 0.000712 0.000056 0.000227 0.000109 S-SIGMA C 6 0.000633 0.000802 0.000243 0.000008 0.000035 0.000016 P-SIGMA C 6 0.000754 0.000632 0.001048 0.000010 0.000035 0.000031 P-PI C 6 0.000227 0.000996 0.063573 0.000039 0.000050 0.000492 S-SIGMA C 7 0.000011 0.000017 0.000007 0.000007 0.000023 0.000004 P-SIGMA C 7 0.000046 0.000055 0.000047 0.000021 0.000077 0.000015 P-PI C 7 0.000009 0.000017 0.000805 0.000002 0.000005 0.000004 S-SIGMA H 8 0.320149 0.641396 0.000038 0.000504 0.000005 0.000936 S-SIGMA H 9 0.000009 0.000054 0.001452 0.270520 0.680988 0.000554 S-SIGMA H 10 0.000312 0.000168 0.000968 0.282004 0.682191 0.001024 S-SIGMA H 11 0.000063 0.000074 0.000820 0.002651 0.000618 0.000034 S-SIGMA H 12 0.000003 0.000227 0.000086 0.000369 0.000386 0.001019 S-SIGMA H 13 0.000237 0.000113 0.000647 0.000001 0.000013 0.000002 S-SIGMA H 14 0.000003 0.000019 0.000001 0.000003 0.000007 0.000005 S-SIGMA H 15 0.000009 0.000103 0.001103 0.000002 0.000003 0.000007 S-SIGMA H 16 0.000000 0.000012 0.001117 0.000000 0.000000 0.000010 S-SIGMA H 17 0.000003 0.000003 0.000006 0.000001 0.000002 0.000000 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI O 3 O 3 O 3 C 4 C 4 C 4 ------------------------------------------------------------------------------ S-SIGMA O 3 0.193904 P-SIGMA O 3 0.000000 1.623592 P-PI O 3 0.000000 0.000000 0.065251 S-SIGMA C 4 0.000173 0.000944 0.000269 0.987210 P-SIGMA C 4 0.000243 0.000669 0.000742 0.000000 1.959320 P-PI C 4 0.000300 0.001584 0.002159 0.000000 0.000000 1.025745 S-SIGMA C 5 0.000013 0.000000 0.000005 0.079270 0.223261 0.000113 P-SIGMA C 5 0.000046 0.000008 0.000034 0.224103 0.451579 0.000197 P-PI C 5 0.000000 0.000006 0.000008 0.000102 0.000165 0.081048 S-SIGMA C 6 0.000001 0.000000 0.000006 0.000367 0.000162 0.000113 P-SIGMA C 6 0.000000 0.000003 0.000000 0.000092 0.000001 0.000076 P-PI C 6 0.000039 0.000213 0.000291 0.000127 0.000068 0.000286 S-SIGMA C 7 0.000000 0.000000 0.000001 0.000791 0.001442 0.000071 P-SIGMA C 7 0.000001 0.000000 0.000002 0.002249 0.003896 0.000232 P-PI C 7 0.000001 0.000002 0.000004 0.000060 0.000114 0.000157 S-SIGMA H 8 0.000266 0.004571 0.000059 0.000049 0.000251 0.000010 S-SIGMA H 9 0.000431 0.000060 0.000148 0.000027 0.000801 0.010759 S-SIGMA H 10 0.000186 0.005573 0.004302 0.001060 0.000540 0.005731 S-SIGMA H 11 0.106248 0.773297 0.007014 0.000170 0.001122 0.000324 S-SIGMA H 12 0.000005 0.000529 0.000079 0.313720 0.644503 0.000011 S-SIGMA H 13 0.000000 0.000001 0.000007 0.000000 0.000252 0.000117 S-SIGMA H 14 0.000000 0.000000 0.000001 0.000482 0.000255 0.000592 S-SIGMA H 15 0.000001 0.000004 0.000005 0.000007 0.000021 0.000014 S-SIGMA H 16 0.000001 0.000003 0.000007 0.000008 0.000016 0.000034 S-SIGMA H 17 0.000000 0.000000 0.000000 0.000011 0.000045 0.000001 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 5 C 5 C 5 C 6 C 6 C 6 ------------------------------------------------------------------------------ S-SIGMA C 5 0.988966 P-SIGMA C 5 0.000000 1.958715 P-PI C 5 0.000000 0.000000 1.025436 S-SIGMA C 6 0.113473 0.254233 0.000016 0.987168 P-SIGMA C 6 0.251620 0.372810 0.000149 0.000000 1.966300 P-PI C 6 0.000022 0.000197 0.913663 0.000000 0.000000 1.020889 S-SIGMA C 7 0.000231 0.000060 0.000170 0.061180 0.188152 0.000301 P-SIGMA C 7 0.000565 0.000219 0.000049 0.236085 0.502623 0.000381 P-PI C 7 0.000251 0.000011 0.006335 0.000088 0.000049 0.034733 S-SIGMA H 8 0.000493 0.000299 0.000606 0.000004 0.000026 0.000001 S-SIGMA H 9 0.000004 0.000001 0.000003 0.000006 0.000101 0.001199 S-SIGMA H 10 0.000042 0.000082 0.000031 0.000003 0.000008 0.000641 S-SIGMA H 11 0.000007 0.000029 0.000002 0.000001 0.000002 0.000066 S-SIGMA H 12 0.000011 0.000420 0.000097 0.000247 0.000080 0.000703 S-SIGMA H 13 0.314417 0.647831 0.000008 0.000010 0.000176 0.000054 S-SIGMA H 14 0.000001 0.000536 0.000045 0.319221 0.646054 0.000010 S-SIGMA H 15 0.000469 0.000078 0.011218 0.000029 0.000949 0.001329 S-SIGMA H 16 0.000664 0.000000 0.009878 0.000013 0.000816 0.001170 S-SIGMA H 17 0.000418 0.000115 0.000549 0.000175 0.000005 0.000018 S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA S-SIGMA C 7 C 7 C 7 H 8 H 9 H 10 ------------------------------------------------------------------------------ S-SIGMA C 7 0.995988 P-SIGMA C 7 0.000000 2.885780 P-PI C 7 0.000000 0.000000 0.045679 S-SIGMA H 8 0.000004 0.000011 0.000002 0.977245 S-SIGMA H 9 0.000000 0.000003 0.000014 0.000346 0.976684 S-SIGMA H 10 0.000001 0.000003 0.000007 0.000184 0.000042 0.985305 S-SIGMA H 11 0.000000 0.000001 0.000001 0.000001 0.009082 0.000112 S-SIGMA H 12 0.000000 0.000015 0.000004 0.006654 0.000019 0.000067 S-SIGMA H 13 0.000455 0.000450 0.000638 0.000375 0.000014 0.000000 S-SIGMA H 14 0.000119 0.000626 0.000000 0.000003 0.000000 0.000001 S-SIGMA H 15 0.246851 0.709001 0.000615 0.000000 0.000024 0.000014 S-SIGMA H 16 0.247614 0.710168 0.000700 0.000001 0.000024 0.000009 S-SIGMA H 17 0.248475 0.718940 0.001049 0.000001 0.000000 0.000000 S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA H 11 H 12 H 13 H 14 H 15 H 16 ------------------------------------------------------------------------------ S-SIGMA H 11 0.902332 S-SIGMA H 12 0.000591 0.974404 S-SIGMA H 13 0.000000 0.004111 0.977060 S-SIGMA H 14 0.000000 0.000427 0.006699 0.979265 S-SIGMA H 15 0.000001 0.000015 0.000004 0.000032 0.974811 S-SIGMA H 16 0.000002 0.000003 0.000010 0.000117 0.001633 0.975219 S-SIGMA H 17 0.000000 0.000002 0.000417 0.004003 0.001273 0.001189 S-SIGMA H 17 ------------------ S-SIGMA H 17 0.976698 BONDING CONTRIBUTION OF EACH M.O. 1.4643 1.8293 1.7262 1.8367 1.9399 1.9154 1.9175 1.7491 1.8765 1.6567 1.9450 1.9198 1.7232 1.9032 1.8008 1.7754 1.8358 1.9015 0.6256 1.9622 -2.0036 -2.0133 -1.8623 -1.9956 -2.0025 -1.9397 -1.9946 -1.9595 -1.9048 -1.9609 -1.9373 -1.9554 -1.9973 -1.9967 -1.9285 -1.9546 -1.9893 -1.9082 (VALENCIES) BOND ORDERS 1 C (3.973) 4 C 1.908 2 C 1.007 8 H 0.962 6 C 0.069 3 O 0.017 2 C (3.902) 1 C 1.007 10 H 0.965 3 O 0.955 9 H 0.952 3 O (1.883) 2 C 0.955 11 H 0.887 1 C 0.017 10 H 0.010 4 C (3.972) 1 C 1.908 5 C 1.060 12 H 0.958 9 H 0.012 5 C (3.973) 6 C 1.906 4 C 1.060 13 H 0.962 15 H 0.012 16 H 0.011 6 C (3.974) 5 C 1.906 7 C 1.024 14 H 0.965 1 C 0.069 7 C (3.927) 6 C 1.024 17 H 0.968 16 H 0.958 15 H 0.956 8 H (0.977) 1 C 0.962 9 H (0.977) 2 C 0.952 4 C 0.012 10 H (0.985) 2 C 0.965 3 O 0.010 11 H (0.902) 3 O 0.887 12 H (0.974) 4 C 0.958 13 H (0.977) 5 C 0.962 14 H (0.979) 6 C 0.965 15 H (0.975) 7 C 0.956 5 C 0.012 16 H (0.975) 7 C 0.958 5 C 0.011 17 H (0.977) 7 C 0.968 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -1.207 Tot: -1.207 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -1684.6619 EV ELECTRON-ELECTRON (TWO-ELECTRON) 731.3302 EV TOTAL OF ONE-CENTER TERMS -953.3317 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -208.7698 EV EXCHANGE ENERGY -92.0748 EV EXCHANGE + RESONANCE ENERGY: -300.8446 EV ELECTRON-ELECTRON REPULSION 3470.2953 EV ELECTRON-NUCLEAR ATTRACTION -7016.4781 EV NUCLEAR-NUCLEAR REPULSION 3633.6646 EV TOTAL ELECTROSTATIC INTERACTION 87.4817 EV GRAND TOTAL OF TWO-CENTER TERMS -213.3629 EV --------------------------------------- ETOT (EONE + ETWO) -1166.6946 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.41 SECONDS == MOPAC DONE ==