******************************************************************************* ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) MTA ATOMKI, Debrecen, 95-JUN-21 ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 7.01 CALC'D. Mon May 8 11:48:37 2006 * VECTORS - FINAL EIGENVECTORS TO BE PRINTED * GRAPH - GENERATE FILE FOR GRAPHICS * MMOK - APPLY MM CORRECTION TO CONH BARRIER * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED ***********************************************************************050BY050 PM3 T=3600 MMOK VECTORS GRAPH PRECISE NOINTER beta-lactam skeleton 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 C 2 N 1.43018 * 1 3 C 1.46886 * 94.30119 * 2 1 4 C 1.56530 * 91.11756 * 0.08461 * 1 2 3 5 O 1.21667 * 130.83700 * 179.17849 * 1 2 3 6 S 1.61531 * 136.94278 * -178.81132 * 2 1 3 7 H 1.11701 * 113.16954 * -115.25914 * 3 2 1 8 H 1.11628 * 112.93687 * 118.11289 * 3 2 1 9 H 1.12558 * 111.26465 * 112.50103 * 4 1 2 10 N 1.41226 * 116.85458 * -119.09478 * 4 1 2 11 O 1.38657 * 113.22695 * -28.55856 * 6 2 1 12 O 1.38629 * 110.47953 * -167.55893 * 6 2 1 13 O 1.66253 * 104.24917 * 80.42256 * 6 2 1 14 C 1.39281 * 122.41549 * -126.10343 * 10 4 1 15 O 1.24394 * 120.41313 * -3.88047 * 14 10 4 16 C 1.50617 * 117.43785 * 176.14465 * 14 10 4 17 H 0.99181 * 118.02945 * 49.22156 * 10 4 1 18 H 0.95583 * 117.29640 * -111.62190 * 13 6 2 19 H 1.11785 * 108.54173 * 147.97865 * 16 14 10 20 H 1.11549 * 112.96880 * 26.93317 * 16 14 10 21 H 1.11832 * 108.48572 * -94.08655 * 16 14 10 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 N 1.4302 0.0000 0.0000 3 C 1.5403 1.4647 0.0000 4 C -0.0305 1.5650 -0.0023 5 O -0.7956 -0.9204 -0.0132 6 S 2.6104 -1.1026 -0.0229 7 H 2.0103 1.8701 -0.9287 8 H 2.0560 1.8622 0.9067 9 H -0.4398 1.9639 -0.9720 10 N -0.6555 2.1925 1.0977 11 O 2.2459 -2.3060 0.5614 12 O 3.8307 -0.5130 0.2692 13 O 2.7264 -1.5448 -1.6213 14 C -1.6758 3.1279 0.9430 15 O -2.0246 3.4973 -0.1925 16 C -2.3239 3.6613 2.1936 17 H -0.3982 1.8992 2.0096 18 H 2.4558 -2.4322 -1.8514 19 H -2.6398 4.7173 2.0077 20 H -1.6471 3.6347 3.0799 21 H -3.2336 3.0481 2.4107 MOLECULAR POINT GROUP : C1 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). N: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). S: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 37 MOLECULAR MECHANICS CORRECTION APPLIED TO PEPTIDELINKAGE CYCLE: 1 TIME: 0.37 TIME LEFT: 3599.4 GRAD.: 123.012 HEAT:-190.7216 CYCLE: 2 TIME: 0.33 TIME LEFT: 3599.1 GRAD.: 24.591 HEAT:-193.1581 CYCLE: 3 TIME: 0.30 TIME LEFT: 3598.8 GRAD.: 31.417 HEAT:-193.8298 CYCLE: 4 TIME: 0.29 TIME LEFT: 3598.5 GRAD.: 22.002 HEAT:-194.0201 CYCLE: 5 TIME: 0.17 TIME LEFT: 3598.3 GRAD.: 9.584 HEAT:-194.1051 CYCLE: 6 TIME: 0.17 TIME LEFT: 3598.2 GRAD.: 7.271 HEAT:-194.2516 CYCLE: 7 TIME: 0.18 TIME LEFT: 3598.0 GRAD.: 4.765 HEAT:-194.2963 CYCLE: 8 TIME: 0.19 TIME LEFT: 3597.8 GRAD.: 3.684 HEAT:-194.3136 CYCLE: 9 TIME: 0.18 TIME LEFT: 3597.6 GRAD.: 3.082 HEAT:-194.3338 CYCLE: 10 TIME: 0.20 TIME LEFT: 3597.4 GRAD.: 2.791 HEAT:-194.3566 CYCLE: 11 TIME: 0.19 TIME LEFT: 3597.2 GRAD.: 2.749 HEAT:-194.3702 CYCLE: 12 TIME: 0.33 TIME LEFT: 3596.9 GRAD.: 4.435 HEAT:-194.3869 CYCLE: 13 TIME: 0.33 TIME LEFT: 3596.6 GRAD.: 4.044 HEAT:-194.4153 CYCLE: 14 TIME: 0.33 TIME LEFT: 3596.2 GRAD.: 4.036 HEAT:-194.4519 CYCLE: 15 TIME: 0.31 TIME LEFT: 3595.9 GRAD.: 4.955 HEAT:-194.4896 CYCLE: 16 TIME: 0.31 TIME LEFT: 3595.6 GRAD.: 5.776 HEAT:-194.5265 CYCLE: 17 TIME: 0.18 TIME LEFT: 3595.4 GRAD.: 4.836 HEAT:-194.5486 CYCLE: 18 TIME: 0.18 TIME LEFT: 3595.3 GRAD.: 3.694 HEAT:-194.5798 CYCLE: 19 TIME: 0.17 TIME LEFT: 3595.1 GRAD.: 2.446 HEAT:-194.6062 CYCLE: 20 TIME: 0.18 TIME LEFT: 3594.9 GRAD.: 1.551 HEAT:-194.6249 CYCLE: 21 TIME: 0.18 TIME LEFT: 3594.7 GRAD.: 1.608 HEAT:-194.6343 CYCLE: 22 TIME: 0.31 TIME LEFT: 3594.4 GRAD.: 2.065 HEAT:-194.6438 CYCLE: 23 TIME: 0.18 TIME LEFT: 3594.2 GRAD.: 2.107 HEAT:-194.6546 CYCLE: 24 TIME: 0.17 TIME LEFT: 3594.1 GRAD.: 2.063 HEAT:-194.6678 CYCLE: 25 TIME: 0.18 TIME LEFT: 3593.9 GRAD.: 1.583 HEAT:-194.6849 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 26 TIME: 0.17 TIME LEFT: 3593.7 GRAD.: 1.130 HEAT:-194.6931 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 27 TIME: 0.19 TIME LEFT: 3593.5 GRAD.: 0.790 HEAT:-194.6971 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 28 TIME: 0.49 TIME LEFT: 3593.0 GRAD.: 1.081 HEAT:-194.6972 HERBERTS TEST SATISFIED - GEOMETRY OPTIMIZED ------------------------------------------------------------------------------- PM3 T=3600 MMOK VECTORS GRAPH PRECISE NOINTER beta-lactam skeleton HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED PM3 CALCULATION VERSION 7.01 Mon May 8 11:48:44 2006 FINAL HEAT OF FORMATION = -194.69724 KCAL TOTAL ENERGY = -2695.30306 EV ELECTRONIC ENERGY = -13484.09893 EV CORE-CORE REPULSION = 10788.79587 EV IONIZATION POTENTIAL = 10.07879 NO. OF FILLED LEVELS = 37 MOLECULAR WEIGHT = 208.189 SCF CALCULATIONS = 1 COMPUTATION TIME = 7.090 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 C 2 N 1.46135 * 1 3 C 1.51901 * 92.44592 * 2 1 4 C 1.54943 * 91.06816 * -0.17502 * 1 2 3 5 O 1.19812 * 128.98175 * 179.38036 * 1 2 3 6 S 1.75078 * 136.95947 * -170.81471 * 2 1 3 7 H 1.10230 * 113.51255 * -117.33005 * 3 2 1 8 H 1.10321 * 112.58898 * 118.64991 * 3 2 1 9 H 1.11460 * 113.02800 * 115.33475 * 4 1 2 10 N 1.45920 * 115.68357 * -116.49620 * 4 1 2 11 O 1.42017 * 109.41939 * -56.93403 * 6 2 1 12 O 1.41902 * 107.78428 * 166.52313 * 6 2 1 13 O 1.67362 * 100.21793 * 54.30934 * 6 2 1 14 C 1.41956 * 123.33625 * -114.42703 * 10 4 1 15 O 1.22119 * 118.99432 * -8.68580 * 14 10 4 16 C 1.50615 * 116.43680 * 172.78451 * 14 10 4 17 H 0.99604 * 116.64307 * 49.28206 * 10 4 1 18 H 0.94828 * 117.01971 * -99.76007 * 13 6 2 19 H 1.09846 * 111.13771 * 161.82837 * 16 14 10 20 H 1.09833 * 112.47042 * 41.32184 * 16 14 10 21 H 1.09869 * 110.40983 * -79.13801 * 16 14 10 MOLECULAR POINT GROUP : C1 EIGENVECTORS Root No. 29 30 31 32 33 34 35 36 29 A 30 A 31 A 32 A 33 A 34 A 35 A 36 A -13.411 -12.944 -12.569 -12.545 -12.486 -11.543 -11.250 -10.889 S C 1 0.0370 0.0302 -0.0031 -0.0009 -0.0027 -0.0149 -0.0061 0.0110 Px C 1 0.0134 0.0653 -0.0035 0.0018 -0.0033 -0.0955 0.0568 0.0071 Py C 1 0.0590 -0.0206 -0.0004 -0.0031 -0.0014 0.0620 -0.0544 0.0076 Pz C 1 0.0158 0.0106 0.0027 -0.0001 -0.0028 -0.0020 -0.0073 -0.0262 S N 2 0.0569 -0.2088 0.0268 -0.0124 0.0008 -0.0130 0.0136 -0.0353 Px N 2 -0.0452 -0.0172 -0.0069 -0.0030 0.0041 0.3368 -0.1851 -0.0218 Py N 2 -0.0640 0.3480 -0.0434 0.0372 -0.0022 -0.1251 0.0788 0.0308 Pz N 2 0.0050 0.0378 -0.0151 0.0079 0.0167 -0.0861 -0.0765 -0.8390 S C 3 -0.0359 -0.0026 -0.0065 0.0079 -0.0050 0.0142 -0.0167 -0.0027 Px C 3 0.1319 0.1765 -0.0246 0.0256 -0.0134 -0.0707 0.0617 0.0232 Py C 3 0.0541 -0.2566 0.0302 -0.0240 -0.0058 0.0453 -0.0366 -0.0196 Pz C 3 0.0007 0.0243 -0.0035 -0.0048 0.0115 -0.0147 -0.0188 0.2018 S C 4 -0.0293 0.0097 -0.0012 -0.0047 0.0042 0.1176 -0.0577 -0.0015 Px C 4 -0.1063 -0.2176 0.0280 -0.0279 0.0108 0.0566 -0.0573 -0.0175 Py C 4 0.0020 -0.0850 0.0177 -0.0021 0.0006 -0.2517 0.1521 0.0007 Pz C 4 -0.0370 -0.0720 0.0043 -0.0065 -0.0005 0.1310 0.0820 -0.0361 S O 5 0.0121 -0.0015 0.0003 -0.0005 -0.0006 -0.0024 0.0002 0.0004 Px O 5 -0.1444 0.3777 -0.0518 0.0194 0.0050 0.3955 -0.2028 0.0039 Py O 5 0.0406 -0.2968 0.0414 -0.0136 0.0012 -0.3147 0.1684 -0.0130 Pz O 5 0.0337 0.0168 0.0088 -0.0017 -0.0092 -0.0262 0.0054 0.3448 S S 6 -0.0170 0.0299 -0.0291 -0.0058 0.0063 0.0224 -0.0155 0.0170 Px S 6 0.0371 -0.0327 -0.0066 -0.0060 -0.0180 -0.0564 0.0336 -0.0234 Py S 6 -0.0268 0.0246 0.0087 -0.0010 -0.0249 0.0383 -0.0266 0.0059 Pz S 6 -0.0104 0.0175 -0.0030 -0.0027 0.0168 -0.0020 -0.0021 -0.0280 S H 7 0.0463 -0.0249 -0.0009 0.0056 -0.0088 0.0000 0.0214 -0.2022 S H 8 0.0543 0.0170 -0.0016 0.0004 -0.0014 -0.0286 -0.0013 0.2081 S H 9 0.0475 0.1028 -0.0076 0.0109 -0.0004 -0.1183 0.0484 0.0282 S N 10 0.0133 -0.0059 0.0013 0.0017 -0.0019 -0.1229 -0.1064 0.0044 Px N 10 0.1321 -0.0118 0.0085 -0.0029 0.0015 -0.1099 0.2722 0.0190 Py N 10 0.1232 -0.0753 0.0162 -0.0113 0.0043 -0.2649 -0.0760 0.0747 Pz N 10 0.0107 0.0192 -0.0009 -0.0014 0.0027 0.0400 -0.0025 0.0057 S O 11 0.0017 -0.0112 0.0223 0.0074 -0.0270 0.0074 -0.0042 0.0018 Px O 11 0.1622 -0.2726 0.4890 -0.0497 0.5883 0.1998 -0.0986 0.0369 Py O 11 -0.0780 0.1800 -0.0747 0.4985 0.2241 -0.1450 0.0937 0.0929 Pz O 11 -0.0320 0.0215 0.2815 0.6438 -0.0684 -0.0221 0.0093 -0.0131 S O 12 -0.0057 -0.0033 0.0157 0.0079 0.0203 0.0122 -0.0055 0.0030 Px O 12 0.0672 -0.2436 0.0964 0.2249 -0.1246 0.2356 -0.1116 0.0591 Py O 12 -0.1425 0.3690 0.3234 -0.3561 0.4411 -0.1636 0.0802 -0.0007 Pz O 12 0.0086 0.0826 0.5359 -0.2848 -0.6115 -0.0060 0.0153 0.0549 S O 13 -0.0009 0.0003 0.0042 -0.0089 -0.0006 -0.0059 0.0022 -0.0156 Px O 13 -0.2647 0.0747 0.0653 -0.0138 -0.0203 0.0612 -0.0303 0.0241 Py O 13 0.1465 -0.0351 -0.0368 -0.0474 -0.0086 -0.0363 0.0173 -0.0319 Pz O 13 -0.0163 0.1550 0.5059 0.2611 -0.1051 -0.0742 0.0251 -0.1119 S C 14 -0.0189 -0.0179 0.0014 -0.0026 0.0010 0.0479 0.0304 -0.0030 Px C 14 0.1421 0.0230 -0.0031 -0.0012 0.0003 0.0415 -0.0790 0.0043 Py C 14 0.2917 0.1126 -0.0105 0.0081 -0.0027 0.0193 0.0563 -0.0056 Pz C 14 -0.0233 -0.0066 0.0004 -0.0004 0.0002 0.0381 0.0889 -0.0067 S O 15 -0.0091 -0.0081 0.0005 -0.0007 0.0001 0.0054 -0.0018 -0.0008 Px O 15 0.2739 0.1028 -0.0119 0.0031 0.0010 0.3845 0.5236 -0.0672 Py O 15 0.4199 0.1790 -0.0216 0.0157 -0.0070 -0.0339 -0.4143 -0.0018 Pz O 15 0.0279 0.0241 -0.0017 0.0046 -0.0026 -0.2014 -0.3629 0.0309 S C 16 -0.0033 -0.0010 0.0000 -0.0002 0.0002 0.0392 0.0952 -0.0088 Px C 16 -0.1770 -0.0234 0.0017 0.0008 -0.0006 0.0128 0.0851 -0.0091 Py C 16 -0.3860 -0.0932 0.0068 -0.0053 0.0019 -0.0153 -0.0521 0.0043 Pz C 16 0.0454 0.0126 -0.0009 0.0019 -0.0015 -0.1190 -0.2635 0.0207 S H 17 0.0276 0.0402 -0.0031 0.0032 0.0004 0.0222 0.0801 -0.0051 S H 18 0.0009 -0.0067 -0.0205 0.0096 0.0041 0.0083 -0.0035 0.0162 S H 19 -0.1579 -0.0505 0.0037 -0.0043 0.0018 0.0086 -0.0280 0.0032 S H 20 -0.1968 -0.0351 0.0028 0.0000 -0.0005 -0.0535 -0.0680 0.0045 S H 21 0.3583 0.0819 -0.0062 0.0042 -0.0016 -0.0212 -0.0617 0.0050 Root No. 37 38 39 40 41 42 43 44 37 A 38 A 39 A 40 A 41 A 42 A 43 A 44 A -10.079 -0.733 0.247 0.688 1.042 1.093 1.711 2.355 S C 1 0.1229 0.1453 0.0698 -0.1288 0.1532 -0.1072 -0.4399 0.0272 Px C 1 -0.0495 0.2045 0.0143 0.0127 0.1570 -0.0324 0.1023 0.1568 Py C 1 0.1732 -0.0525 0.0426 -0.0843 -0.0435 -0.0319 -0.2826 -0.0798 Pz C 1 0.0075 0.0497 -0.6228 -0.2022 -0.1134 -0.4140 0.0376 0.0210 S N 2 -0.0476 -0.3808 -0.0348 -0.0008 -0.1725 0.0680 -0.0659 -0.0144 Px N 2 0.1561 -0.1106 0.0434 -0.0772 0.0702 -0.0605 -0.2398 0.1385 Py N 2 -0.0042 0.0938 -0.0139 -0.0337 0.0067 0.0251 -0.2375 0.0315 Pz N 2 0.0634 0.0730 0.1735 0.0659 -0.0398 0.1376 -0.0182 0.0119 S C 3 -0.0651 0.0950 0.0325 0.0747 -0.0146 -0.0807 0.1023 -0.4329 Px C 3 0.1505 0.0421 -0.0371 -0.0697 0.1038 0.0795 0.0830 0.4043 Py C 3 -0.0272 -0.2601 0.0032 -0.0172 -0.1199 -0.0032 -0.2812 -0.1601 Pz C 3 -0.0384 0.0018 -0.0013 0.0092 -0.0037 0.0309 -0.0158 -0.0336 S C 4 0.0116 -0.0978 -0.1282 0.0340 0.0727 0.2217 0.2721 0.3235 Px C 4 -0.0371 0.0176 0.0792 -0.0994 0.0217 -0.0752 -0.1022 0.4967 Py C 4 -0.1583 0.1021 -0.0451 -0.1271 0.1874 0.0455 -0.4762 0.0831 Pz C 4 0.0086 -0.0274 -0.1873 -0.0022 0.1452 0.1860 -0.0174 -0.0792 S O 5 0.0014 -0.0110 -0.0043 0.0140 -0.0197 0.0109 0.0610 0.0056 Px O 5 0.1623 -0.1228 -0.0093 0.0101 -0.0950 0.0287 0.0398 -0.0438 Py O 5 -0.2053 0.0348 -0.0239 0.0553 -0.0137 0.0270 0.2199 0.0578 Pz O 5 -0.0112 -0.0385 0.4482 0.1369 0.0661 0.2632 -0.0228 -0.0103 S S 6 0.0177 0.4700 -0.0309 0.0585 -0.1682 0.1555 -0.0530 -0.0331 Px S 6 -0.0272 -0.2986 -0.0064 -0.0174 -0.1009 0.0532 -0.1336 0.0623 Py S 6 0.0250 0.2041 0.0608 -0.0297 0.3448 -0.1782 0.0475 -0.0152 Pz S 6 0.0056 -0.0591 0.1263 -0.0222 0.4073 -0.1862 0.1040 -0.1055 S H 7 0.0575 -0.0227 -0.0240 -0.0088 0.0046 0.0915 -0.0110 0.1730 S H 8 0.0019 -0.0327 0.0092 -0.0240 -0.0297 -0.0296 0.0112 0.2306 S H 9 -0.0503 0.0651 -0.0695 -0.0353 -0.0153 -0.1304 -0.0621 -0.1349 S N 10 0.0744 0.0456 0.3064 0.0057 -0.2587 -0.3505 0.0484 0.0706 Px N 10 0.4754 -0.0024 0.0181 -0.1522 0.0211 0.1167 0.0717 -0.0912 Py N 10 0.6289 -0.0270 -0.0455 -0.1786 -0.0283 0.0693 0.1161 -0.0826 Pz N 10 -0.0180 -0.0341 -0.0877 -0.0065 0.0024 0.0274 0.0681 0.0794 S O 11 0.0012 -0.0398 -0.0070 -0.0133 0.0205 -0.0280 -0.0048 0.0247 Px O 11 0.0420 0.1263 -0.0008 0.0024 0.0437 -0.0281 0.0442 -0.0110 Py O 11 -0.0479 -0.2214 -0.0492 -0.0240 -0.0926 0.0011 -0.0355 0.0678 Pz O 11 -0.0064 0.1462 -0.0340 0.0428 -0.2072 0.1399 -0.0256 -0.0194 S O 12 0.0013 -0.0420 0.0041 -0.0025 0.0237 -0.0242 0.0417 -0.0142 Px O 12 0.0715 0.3073 -0.0103 0.0150 -0.0323 0.0546 -0.0768 0.0187 Py O 12 -0.0426 -0.0031 -0.0337 0.0170 -0.1789 0.1107 -0.0909 0.0226 Pz O 12 -0.0135 0.0043 -0.0516 0.0087 -0.1514 0.0639 -0.0188 0.0300 S O 13 -0.0015 -0.1019 0.0479 -0.0201 0.1769 -0.0967 0.0421 -0.0308 Px O 13 0.0183 0.0548 0.0112 -0.0018 0.0498 -0.0252 0.0172 -0.0006 Py O 13 -0.0099 -0.0622 -0.0023 -0.0007 -0.0400 0.0207 -0.0261 0.0229 Pz O 13 -0.0091 -0.2489 0.0865 -0.0452 0.3113 -0.1769 0.0489 -0.0217 S C 14 -0.0105 -0.0220 -0.1582 -0.0379 0.1813 0.2635 -0.0179 -0.0755 Px C 14 0.0049 -0.0411 -0.2112 0.3776 0.1526 0.0788 -0.0907 0.0443 Py C 14 0.0559 -0.0155 -0.0617 0.5971 0.0008 -0.1999 -0.1052 0.0557 Pz C 14 0.0033 -0.0035 -0.0277 -0.0320 0.0373 0.0668 0.0110 -0.0225 S O 15 0.0014 -0.0009 0.0124 0.0042 -0.0162 -0.0205 0.0056 0.0168 Px O 15 -0.1556 0.0209 0.1336 -0.2667 -0.0898 -0.0270 0.0645 -0.0008 Py O 15 -0.3451 0.0204 0.0606 -0.4128 -0.0111 0.1147 0.0626 -0.0504 Pz O 15 -0.0180 -0.0018 0.0028 0.0237 -0.0293 -0.0502 0.0058 0.0391 S C 16 0.0109 0.0116 0.0879 0.0209 -0.0981 -0.1448 0.0052 0.0635 Px C 16 -0.0053 0.0069 0.0380 0.0480 -0.0354 -0.0713 -0.0184 0.0440 Py C 16 -0.0256 -0.0048 -0.0366 0.0453 0.0363 0.0280 -0.0239 0.0078 Pz C 16 -0.0229 -0.0147 -0.1013 -0.0231 0.1086 0.1603 -0.0015 -0.0383 S H 17 -0.0423 -0.0143 -0.1917 0.0128 0.1914 0.2414 -0.0946 -0.1279 S H 18 0.0027 0.1037 -0.0471 0.0176 -0.1814 0.0998 -0.0635 0.0554 S H 19 -0.0124 -0.0055 -0.0404 -0.0583 0.0482 0.0887 0.0071 -0.0278 S H 20 -0.0155 0.0059 0.0277 -0.1232 -0.0129 0.0293 0.0342 -0.0511 S H 21 0.0165 -0.0085 -0.0494 0.1670 0.0378 -0.0093 -0.0454 0.0132 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.3382 3.6618 2 N -0.6256 5.6256 3 C 0.0202 3.9798 4 C -0.0930 4.0930 5 O -0.2874 6.2874 6 S 2.4169 3.5831 7 H 0.0724 0.9276 8 H 0.0667 0.9333 9 H 0.1312 0.8688 10 N -0.0362 5.0362 11 O -0.8505 6.8505 12 O -0.8222 6.8222 13 O -0.6360 6.6360 14 C 0.2550 3.7450 15 O -0.3660 6.3660 16 C -0.1370 4.1370 17 H 0.0846 0.9154 18 H 0.2658 0.7342 19 H 0.0764 0.9236 20 H 0.0596 0.9404 21 H 0.0666 0.9334 DIPOLE X Y Z TOTAL POINT-CHG. -0.351 2.205 1.566 2.727 HYBRID -0.249 -0.607 0.375 0.756 SUM -0.600 1.598 1.941 2.585 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 N 1.4614 0.0000 0.0000 3 C 1.5262 1.5176 0.0000 4 C -0.0289 1.5491 0.0047 5 O -0.7537 -0.9313 -0.0101 6 S 2.7409 -1.1796 -0.1907 7 H 2.0086 1.9372 -0.8979 8 H 2.0322 1.9202 0.8939 9 H -0.4759 1.9797 -0.9211 10 N -0.6273 2.1669 1.1835 11 O 2.5873 -2.2042 0.7806 12 O 3.9545 -0.4733 -0.3955 13 O 2.3021 -1.8594 -1.6558 14 C -1.8268 2.9249 1.1431 15 O -2.3101 3.2108 0.0586 16 C -2.3964 3.3503 2.4709 17 H -0.3091 1.8403 2.0691 18 H 1.8408 -2.6873 -1.6255 19 H -3.1110 4.1756 2.3493 20 H -1.6208 3.6869 3.1719 21 H -2.9354 2.5164 2.9414 ATOMIC ORBITAL ELECTRON POPULATIONS 1.23242 0.81501 0.89226 0.72211 1.57002 1.11797 1.10132 1.83625 1.18035 0.93912 0.83595 1.02434 1.21229 0.96068 0.92415 0.99593 1.85630 1.57905 1.45377 1.39828 1.18389 0.80316 0.80585 0.79020 0.92759 0.93331 0.86876 1.33570 1.25548 1.47698 0.96801 1.87708 1.85693 1.52292 1.59353 1.87576 1.39331 1.71160 1.84152 1.81020 1.80821 1.47879 1.53883 1.21246 0.82327 0.80201 0.90722 1.86733 1.62528 1.53472 1.33870 1.13661 1.01866 1.03004 0.95168 0.91535 0.73416 0.92357 0.94036 0.93339 DATA FOR GRAPH WRITTEN TO DISK TOTAL CPU TIME: 7.10 SECONDS == MOPAC DONE ==