General Reference for PM6:
"Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations
and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007)
URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf
Empirical Formula: O24 Al4 Si8 Ca2 = 38 atoms
MOLECULAR POINT GROUP : C1
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 96
Geometry optimization using EF
ALL CONVERGERS ARE NOW FORCED ON
SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 104.867 TIME LEFT: 2.00D GRAD.: 673.780 HEAT: -1055.565
CYCLE: 2 TIME: 1.430 TIME LEFT: 2.00D GRAD.: 500.061 HEAT: -1172.862
CYCLE: 3 TIME: 2.219 TIME LEFT: 2.00D GRAD.: 327.800 HEAT: -1283.752
CYCLE: 4 TIME: 1.406 TIME LEFT: 2.00D GRAD.: 263.638 HEAT: -1413.044
CYCLE: 5 TIME: 3.430 TIME LEFT: 2.00D GRAD.: 278.687 HEAT: -1531.588
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CYCLE: 7 TIME: 1.602 TIME LEFT: 2.00D GRAD.: 264.024 HEAT: -1591.253
CYCLE: 8 TIME: 1.609 TIME LEFT: 2.00D GRAD.: 139.484 HEAT: -1626.976
CYCLE: 9 TIME: 1.578 TIME LEFT: 2.00D GRAD.: 310.674 HEAT: -1640.849
CYCLE: 10 TIME: 1.508 TIME LEFT: 2.00D GRAD.: 339.426 HEAT: -1688.291
CYCLE: 11 TIME: 1.938 TIME LEFT: 2.00D GRAD.: 308.488 HEAT: -1710.594
CYCLE: 12 TIME: 2.930 TIME LEFT: 2.00D GRAD.: 298.039 HEAT: -1725.828
CYCLE: 13 TIME: 1.227 TIME LEFT: 2.00D GRAD.: 251.333 HEAT: -1750.976
CYCLE: 14 TIME: 2.508 TIME LEFT: 2.00D GRAD.: 167.433 HEAT: -1773.828
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CYCLE: 16 TIME: 2.367 TIME LEFT: 2.00D GRAD.: 175.588 HEAT: -1809.810
CYCLE: 17 TIME: 1.602 TIME LEFT: 2.00D GRAD.: 291.548 HEAT: -1823.103
CYCLE: 18 TIME: 1.625 TIME LEFT: 2.00D GRAD.: 216.098 HEAT: -1852.839
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CYCLE: 22 TIME: 1.516 TIME LEFT: 2.00D GRAD.: 280.480 HEAT: -1912.546
CYCLE: 23 TIME: 2.031 TIME LEFT: 2.00D GRAD.: 338.877 HEAT: -1918.379
CYCLE: 24 TIME: 2.953 TIME LEFT: 2.00D GRAD.: 326.957 HEAT: -1947.375
CYCLE: 25 TIME: 1.633 TIME LEFT: 2.00D GRAD.: 302.710 HEAT: -1961.154
CYCLE: 26 TIME: 1.508 TIME LEFT: 2.00D GRAD.: 264.333 HEAT: -1982.475
CYCLE: 27 TIME: 1.391 TIME LEFT: 2.00D GRAD.: 306.234 HEAT: -1988.247
CYCLE: 28 TIME: 1.586 TIME LEFT: 2.00D GRAD.: 246.461 HEAT: -2002.233
CYCLE: 29 TIME: 4.828 TIME LEFT: 2.00D GRAD.: 106.271 HEAT: -2024.504
CYCLE: 30 TIME: 4.414 TIME LEFT: 2.00D GRAD.: 79.298 HEAT: -2030.797
CYCLE: 31 TIME: 1.648 TIME LEFT: 2.00D GRAD.: 88.754 HEAT: -2036.654
CYCLE: 32 TIME: 1.859 TIME LEFT: 2.00D GRAD.: 116.749 HEAT: -2041.239
CYCLE: 33 TIME: 2.438 TIME LEFT: 2.00D GRAD.: 129.841 HEAT: -2043.734
CYCLE: 34 TIME: 1.406 TIME LEFT: 2.00D GRAD.: 137.475 HEAT: -2048.175
CYCLE: 35 TIME: 2.430 TIME LEFT: 2.00D GRAD.: 131.763 HEAT: -2053.999
CYCLE: 36 TIME: 2.195 TIME LEFT: 2.00D GRAD.: 132.908 HEAT: -2061.090
CYCLE: 37 TIME: 1.594 TIME LEFT: 2.00D GRAD.: 147.898 HEAT: -2068.346
CYCLE: 38 TIME: 1.367 TIME LEFT: 2.00D GRAD.: 129.994 HEAT: -2080.597
CYCLE: 39 TIME: 1.836 TIME LEFT: 2.00D GRAD.: 117.185 HEAT: -2098.397
CYCLE: 40 TIME: 2.188 TIME LEFT: 2.00D GRAD.: 147.650 HEAT: -2114.659
CYCLE: 41 TIME: 2.523 TIME LEFT: 2.00D GRAD.: 127.813 HEAT: -2124.373
CYCLE: 42 TIME: 1.672 TIME LEFT: 2.00D GRAD.: 206.820 HEAT: -2126.898
CYCLE: 43 TIME: 1.781 TIME LEFT: 2.00D GRAD.: 169.613 HEAT: -2133.300
CYCLE: 44 TIME: 3.156 TIME LEFT: 2.00D GRAD.: 99.081 HEAT: -2144.080
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CYCLE: 48 TIME: 1.398 TIME LEFT: 2.00D GRAD.: 73.524 HEAT: -2153.980
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CYCLE: 52 TIME: 2.086 TIME LEFT: 2.00D GRAD.: 84.621 HEAT: -2190.766
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CYCLE: 55 TIME: 1.586 TIME LEFT: 2.00D GRAD.: 132.918 HEAT: -2208.502
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CYCLE: 57 TIME: 1.508 TIME LEFT: 2.00D GRAD.: 120.487 HEAT: -2223.387
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CYCLE: 59 TIME: 2.344 TIME LEFT: 2.00D GRAD.: 103.029 HEAT: -2234.011
CYCLE: 60 TIME: 2.195 TIME LEFT: 2.00D GRAD.: 84.525 HEAT: -2237.365
CYCLE: 61 TIME: 1.523 TIME LEFT: 2.00D GRAD.: 95.767 HEAT: -2240.435
CYCLE: 62 TIME: 2.898 TIME LEFT: 2.00D GRAD.: 113.741 HEAT: -2241.991
CYCLE: 63 TIME: 1.430 TIME LEFT: 2.00D GRAD.: 88.223 HEAT: -2246.604
CYCLE: 64 TIME: 1.969 TIME LEFT: 2.00D GRAD.: 102.859 HEAT: -2254.590
CYCLE: 65 TIME: 1.836 TIME LEFT: 2.00D GRAD.: 165.108 HEAT: -2267.959
CYCLE: 66 TIME: 2.406 TIME LEFT: 2.00D GRAD.: 131.859 HEAT: -2282.194
CYCLE: 67 TIME: 1.492 TIME LEFT: 2.00D GRAD.: 131.247 HEAT: -2292.997
CYCLE: 68 TIME: 1.641 TIME LEFT: 2.00D GRAD.: 178.914 HEAT: -2294.993
CYCLE: 69 TIME: 1.656 TIME LEFT: 2.00D GRAD.: 155.321 HEAT: -2301.846
CYCLE: 70 TIME: 1.508 TIME LEFT: 2.00D GRAD.: 98.462 HEAT: -2310.963
CYCLE: 71 TIME: 1.219 TIME LEFT: 2.00D GRAD.: 119.205 HEAT: -2313.062
CYCLE: 72 TIME: 2.500 TIME LEFT: 2.00D GRAD.: 85.780 HEAT: -2317.965
CYCLE: 73 TIME: 2.180 TIME LEFT: 2.00D GRAD.: 96.583 HEAT: -2319.646
CYCLE: 74 TIME: 1.398 TIME LEFT: 2.00D GRAD.: 77.633 HEAT: -2324.812
CYCLE: 75 TIME: 1.406 TIME LEFT: 2.00D GRAD.: 94.699 HEAT: -2325.489
CYCLE: 76 TIME: 1.398 TIME LEFT: 2.00D GRAD.: 69.110 HEAT: -2330.684
CYCLE: 77 TIME: 1.234 TIME LEFT: 2.00D GRAD.: 106.706 HEAT: -2331.223
CYCLE: 78 TIME: 1.531 TIME LEFT: 2.00D GRAD.: 71.996 HEAT: -2337.524
CYCLE: 79 TIME: 4.234 TIME LEFT: 2.00D GRAD.: 64.039 HEAT: -2338.950
CYCLE: 80 TIME: 1.414 TIME LEFT: 2.00D GRAD.: 42.775 HEAT: -2342.449
CYCLE: 81 TIME: 1.820 TIME LEFT: 2.00D GRAD.: 83.859 HEAT: -2342.733
CYCLE: 82 TIME: 2.375 TIME LEFT: 2.00D GRAD.: 70.158 HEAT: -2346.449
CYCLE: 83 TIME: 3.531 TIME LEFT: 2.00D GRAD.: 39.709 HEAT: -2348.625
CYCLE: 84 TIME: 2.094 TIME LEFT: 2.00D GRAD.: 24.815 HEAT: -2350.477
CYCLE: 86 TIME: 2.406 TIME LEFT: 2.00D GRAD.: 33.942 HEAT: -2352.609
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CYCLE: 88 TIME: 4.609 TIME LEFT: 2.00D GRAD.: 32.442 HEAT: -2354.507
CYCLE: 89 TIME: 1.883 TIME LEFT: 2.00D GRAD.: 40.746 HEAT: -2355.841
CYCLE: 90 TIME: 2.117 TIME LEFT: 2.00D GRAD.: 53.776 HEAT: -2356.918
CYCLE: 91 TIME: 1.406 TIME LEFT: 2.00D GRAD.: 36.975 HEAT: -2358.391
CYCLE: 92 TIME: 1.430 TIME LEFT: 2.00D GRAD.: 42.505 HEAT: -2359.255
CYCLE: 93 TIME: 1.672 TIME LEFT: 2.00D GRAD.: 25.878 HEAT: -2360.480
CYCLE: 94 TIME: 2.297 TIME LEFT: 2.00D GRAD.: 48.737 HEAT: -2360.770
CYCLE: 95 TIME: 1.398 TIME LEFT: 2.00D GRAD.: 35.614 HEAT: -2362.205
CYCLE: 96 TIME: 1.398 TIME LEFT: 2.00D GRAD.: 65.093 HEAT: -2362.645
CYCLE: 97 TIME: 1.398 TIME LEFT: 2.00D GRAD.: 57.396 HEAT: -2364.262
CYCLE: 98 TIME: 2.836 TIME LEFT: 2.00D GRAD.: 54.517 HEAT: -2365.895
CYCLE: 99 TIME: 1.812 TIME LEFT: 2.00D GRAD.: 35.399 HEAT: -2367.286
CYCLE: 100 TIME: 1.359 TIME LEFT: 2.00D GRAD.: 49.139 HEAT: -2368.220
CYCLE: 101 TIME: 1.602 TIME LEFT: 2.00D GRAD.: 36.732 HEAT: -2368.930
CYCLE: 102 TIME: 1.039 TIME LEFT: 2.00D GRAD.: 32.238 HEAT: -2369.911
CYCLE: 103 TIME: 1.406 TIME LEFT: 2.00D GRAD.: 30.010 HEAT: -2370.634
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CYCLE: 110 TIME: 1.477 TIME LEFT: 2.00D GRAD.: 17.436 HEAT: -2374.859
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CYCLE: 115 TIME: 1.195 TIME LEFT: 2.00D GRAD.: 7.164 HEAT: -2375.897
CYCLE: 116 TIME: 1.359 TIME LEFT: 2.00D GRAD.: 7.793 HEAT: -2376.023
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CYCLE: 118 TIME: 1.570 TIME LEFT: 2.00D GRAD.: 9.812 HEAT: -2376.319
CYCLE: 119 TIME: 1.883 TIME LEFT: 2.00D GRAD.: 18.347 HEAT: -2376.545
CYCLE: 120 TIME: 3.195 TIME LEFT: 2.00D GRAD.: 19.058 HEAT: -2376.849
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CYCLE: 123 TIME: 2.695 TIME LEFT: 2.00D GRAD.: 28.481 HEAT: -2378.695
CYCLE: 124 TIME: 1.922 TIME LEFT: 2.00D GRAD.: 39.399 HEAT: -2379.959
CYCLE: 125 TIME: 2.609 TIME LEFT: 2.00D GRAD.: 36.832 HEAT: -2382.618
CYCLE: 126 TIME: 1.625 TIME LEFT: 2.00D GRAD.: 50.429 HEAT: -2385.283
CYCLE: 127 TIME: 1.875 TIME LEFT: 2.00D GRAD.: 46.696 HEAT: -2387.205
CYCLE: 128 TIME: 6.359 TIME LEFT: 2.00D GRAD.: 52.145 HEAT: -2388.682
CYCLE: 129 TIME: 1.461 TIME LEFT: 2.00D GRAD.: 36.541 HEAT: -2392.066
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CYCLE: 131 TIME: 2.102 TIME LEFT: 2.00D GRAD.: 64.448 HEAT: -2397.837
CYCLE: 132 TIME: 1.430 TIME LEFT: 2.00D GRAD.: 49.432 HEAT: -2401.326
CYCLE: 133 TIME: 1.125 TIME LEFT: 2.00D GRAD.: 36.062 HEAT: -2404.593
CYCLE: 134 TIME: 1.453 TIME LEFT: 2.00D GRAD.: 45.496 HEAT: -2410.341
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CYCLE: 144 TIME: 1.406 TIME LEFT: 2.00D GRAD.: 29.493 HEAT: -2419.899
CYCLE: 145 TIME: 1.398 TIME LEFT: 2.00D GRAD.: 23.718 HEAT: -2420.977
CYCLE: 146 TIME: 1.406 TIME LEFT: 2.00D GRAD.: 31.082 HEAT: -2421.195
CYCLE: 147 TIME: 2.195 TIME LEFT: 2.00D GRAD.: 13.728 HEAT: -2421.714
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CYCLE: 149 TIME: 1.031 TIME LEFT: 2.00D GRAD.: 9.548 HEAT: -2422.133
CYCLE: 150 TIME: 1.984 TIME LEFT: 2.00D GRAD.: 7.740 HEAT: -2422.300
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CYCLE: 152 TIME: 1.797 TIME LEFT: 2.00D GRAD.: 5.084 HEAT: -2422.493
CYCLE: 153 TIME: 1.727 TIME LEFT: 2.00D GRAD.: 4.992 HEAT: -2422.549
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CYCLE: 156 TIME: 2.406 TIME LEFT: 2.00D GRAD.: 4.103 HEAT: -2422.684
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CYCLE: 158 TIME: 2.719 TIME LEFT: 2.00D GRAD.: 3.398 HEAT: -2422.750
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CYCLE: 160 TIME: 3.281 TIME LEFT: 2.00D GRAD.: 2.836 HEAT: -2422.795
CYCLE: 161 TIME: 5.359 TIME LEFT: 2.00D GRAD.: 2.387 HEAT: -2422.814
CYCLE: 162 TIME: 1.375 TIME LEFT: 2.00D GRAD.: 2.167 HEAT: -2422.828
CYCLE: 163 TIME: 2.914 TIME LEFT: 2.00D GRAD.: 1.714 HEAT: -2422.836
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CYCLE: 165 TIME: 1.281 TIME LEFT: 2.00D GRAD.: 1.736 HEAT: -2422.847
CYCLE: 166 TIME: 1.266 TIME LEFT: 1.99D GRAD.: 1.722 HEAT: -2422.851
CYCLE: 167 TIME: 1.680 TIME LEFT: 1.99D GRAD.: 1.627 HEAT: -2422.856
CYCLE: 168 TIME: 3.219 TIME LEFT: 1.99D GRAD.: 1.492 HEAT: -2422.860
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CYCLE: 174 TIME: 1.398 TIME LEFT: 1.99D GRAD.: 1.928 HEAT: -2422.895
CYCLE: 175 TIME: 1.680 TIME LEFT: 1.99D GRAD.: 1.711 HEAT: -2422.900
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CYCLE: 177 TIME: 1.445 TIME LEFT: 1.99D GRAD.: 1.428 HEAT: -2422.913
CYCLE: 178 TIME: 1.578 TIME LEFT: 1.99D GRAD.: 1.190 HEAT: -2422.919
CYCLE: 179 TIME: 1.648 TIME LEFT: 1.99D GRAD.: 1.299 HEAT: -2422.924
CYCLE: 180 TIME: 1.984 TIME LEFT: 1.99D GRAD.: 1.282 HEAT: -2422.928
CYCLE: 181 TIME: 1.320 TIME LEFT: 1.99D GRAD.: 1.662 HEAT: -2422.931
CYCLE: 182 TIME: 1.539 TIME LEFT: 1.99D GRAD.: 1.513 HEAT: -2422.936
CYCLE: 183 TIME: 1.344 TIME LEFT: 1.99D GRAD.: 1.678 HEAT: -2422.942
CYCLE: 184 TIME: 1.531 TIME LEFT: 1.99D GRAD.: 1.471 HEAT: -2422.949
CYCLE: 185 TIME: 1.328 TIME LEFT: 1.99D GRAD.: 1.692 HEAT: -2422.954
CYCLE: 186 TIME: 1.945 TIME LEFT: 1.99D GRAD.: 1.153 HEAT: -2422.959
CYCLE: 187 TIME: 1.398 TIME LEFT: 1.99D GRAD.: 1.761 HEAT: -2422.963
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CYCLE: 191 TIME: 1.234 TIME LEFT: 1.99D GRAD.: 1.247 HEAT: -2422.974
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CYCLE: 193 TIME: 1.578 TIME LEFT: 1.99D GRAD.: 1.543 HEAT: -2422.979
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CYCLE: 195 TIME: 2.359 TIME LEFT: 1.99D GRAD.: 0.961 HEAT: -2422.984
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CYCLE: 197 TIME: 2.688 TIME LEFT: 1.99D GRAD.: 2.285 HEAT: -2422.996
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CYCLE: 217 TIME: 1.453 TIME LEFT: 1.99D GRAD.: 1.278 HEAT: -2423.123
CYCLE: 218 TIME: 1.383 TIME LEFT: 1.99D GRAD.: 0.718 HEAT: -2423.126
CYCLE: 219 TIME: 2.055 TIME LEFT: 1.99D GRAD.: 1.281 HEAT: -2423.130
CYCLE: 220 TIME: 1.328 TIME LEFT: 1.99D GRAD.: 1.069 HEAT: -2423.132
CYCLE: 221 TIME: 1.586 TIME LEFT: 1.99D GRAD.: 0.792 HEAT: -2423.135
CYCLE: 222 TIME: 2.867 TIME LEFT: 1.99D GRAD.: 1.604 HEAT: -2423.135
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CYCLE: 224 TIME: 1.352 TIME LEFT: 1.99D GRAD.: 0.763 HEAT: -2423.139
CYCLE: 225 TIME: 1.844 TIME LEFT: 1.99D GRAD.: 0.487 HEAT: -2423.139
CYCLE: 226 TIME: 1.602 TIME LEFT: 1.99D GRAD.: 0.408 HEAT: -2423.140
CYCLE: 227 TIME: 1.258 TIME LEFT: 1.99D GRAD.: 0.250 HEAT: -2423.140
CYCLE: 228 TIME: 1.586 TIME LEFT: 1.99D GRAD.: 0.138 HEAT: -2423.140
CYCLE: 229 TIME: 1.867 TIME LEFT: 1.99D GRAD.: 0.251 HEAT: -2423.140
CYCLE: 230 TIME: 1.938 TIME LEFT: 1.99D GRAD.: 0.104 HEAT: -2423.140
CYCLE: 231 TIME: 1.148 TIME LEFT: 1.99D GRAD.: 0.085 HEAT: -2423.140
CYCLE: 232 TIME: 1.328 TIME LEFT: 1.99D GRAD.: 0.090 HEAT: -2423.140
CYCLE: 233 TIME: 1.203 TIME LEFT: 1.99D GRAD.: 0.092 HEAT: -2423.140
CYCLE: 234 TIME: 1.625 TIME LEFT: 1.99D GRAD.: 0.071 HEAT: -2423.140
CYCLE: 235 TIME: 1.414 TIME LEFT: 1.99D GRAD.: 0.062 HEAT: -2423.141
CYCLE: 236 TIME: 1.164 TIME LEFT: 1.99D GRAD.: 0.149 HEAT: -2423.141
CYCLE: 237 TIME: 1.406 TIME LEFT: 1.99D GRAD.: 0.041 HEAT: -2423.141
GRADIENT = 0.04127 IS LESS THAN CUTOFF = 0.05000XYZ PRECISE &OK EF
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM6 CALCULATION
MOPAC2016 (Version: 16.230W)
Tue Nov 01 21:00:00 2016
No. of days remaining = 290
FINAL HEAT OF FORMATION = -2423.14057 KCAL/MOL = -10138.42014 KJ/MOL
TOTAL ENERGY = -7884.50356 EV
ELECTRONIC ENERGY = -63824.36741 EV POINT GROUP: C1
CORE-CORE REPULSION = 55939.86385 EV
COSMO AREA = 390.67 SQUARE ANGSTROMS
COSMO VOLUME = 588.26 CUBIC ANGSTROMS
GRADIENT NORM = 0.04127
WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT
For more information, see: HTTP://OpenMOPAC.net/Manual/Warning_geometry.html
IONIZATION POTENTIAL = 7.786227 EV
HOMO LUMO ENERGIES (EV) = -7.786 -1.738
NO. OF FILLED LEVELS = 96
MOLECULAR WEIGHT = 796.7558
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
O 30 O 25 10.20181
O 16 O 20 7.01756
O 33 O 27 6.51560
SCF CALCULATIONS = 254
WALL-CLOCK TIME = 9 MINUTES AND 18.492 SECONDS
COMPUTATION TIME = 8 MINUTES AND 35.302 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 Al 4.18601811 * 2.52701356 * 1.82980353 *
2 Al 3.85073339 * 5.54561791 * 1.70823661 *
3 Al 1.81393440 * 7.40897784 * 2.81027134 *
4 Al 1.05825957 * 2.48221273 * 1.98488690 *
5 Si 2.55099532 * 3.25573686 * 0.15851414 *
6 Si 2.55557297 * 6.24932190 * 0.01625663 *
7 Si 3.73849598 * 6.53595460 * 4.05900022 *
8 Si 3.76468919 * 1.54336543 * 3.50674228 *
9 Si 1.61073876 * 8.75100085 * 1.34300434 *
10 Si 0.73768061 * 0.67964771 * 0.44417116 *
11 Si 0.67779843 * 2.69664930 * 4.32730332 *
12 Si 1.42016832 * 5.60894722 * 4.23799143 *
13 O 2.30624579 * 4.67724646 * -0.66895939 *
14 O 4.13898227 * 6.35047715 * 0.00000000
15 O 3.88531795 * 2.36246435 * 0.00000000
16 O 5.67667543 * 0.00000000 0.62344969 *
17 O 1.97161996 * 5.87302269 * 1.52649632 *
18 O 2.49346818 * 3.64584421 * 1.77141751 *
19 O 3.49689354 * 0.00000000 3.40672086 *
20 O 0.31765877 * 1.49156019 * 5.26209076 *
21 O 2.24283846 * 7.14912445 * 4.75504731 *
22 O 2.99667486 * 5.03974067 * 3.59737734 *
23 O 2.20507122 * 2.26414947 * 3.64980075 *
24 O 3.95032349 * 7.28030212 * 2.63246944 *
25 O -0.09239031 * 0.00000000 -0.22572319 *
26 O 1.10145728 * 2.28178403 * 0.00000000
27 O 1.86494669 * 7.83593667 * 0.00000000
28 O 4.95482855 * 4.20991544 * 2.15243037 *
29 O 0.94969192 * 0.51142731 * 1.99052063 *
30 O 1.00899712 * 9.93903362 * 1.79407023 *
31 O 0.91795654 * 4.23647505 * 5.01009564 *
32 O 4.96891521 * 6.31215856 * 4.97763441 *
33 O 4.81162830 * 2.07936489 * 4.51257516 *
34 O 4.57202274 * 0.00000000 0.50774073 *
35 O 0.34624536 * 6.24199314 * 3.27933050 *
36 O -0.34439975 * 2.81026350 * 3.01530018 *
37 Ca 1.47185619 * 0.00000000 4.16791678 *
38 Ca 5.08464917 * 4.20589013 * 4.43172669 *
CARTESIAN COORDINATES
1 Al 4.186018110 2.527013559 1.829803532
2 Al 3.850733394 5.545617908 1.708236609
3 Al 1.813934395 7.408977843 2.810271341
4 Al 1.058259568 2.482212732 1.984886902
5 Si 2.550995324 3.255736858 0.158514143
6 Si 2.555572971 6.249321896 0.016256630
7 Si 3.738495982 6.535954596 4.059000224
8 Si 3.764689186 1.543365433 3.506742285
9 Si 1.610738760 8.751000855 1.343004339
10 Si 0.737680608 0.679647713 0.444171161
11 Si 0.677798427 2.696649295 4.327303323
12 Si 1.420168319 5.608947215 4.237991432
13 O 2.306245790 4.677246460 -0.668959390
14 O 4.138982267 6.350477152 0.000000000
15 O 3.885317946 2.362464350 0.000000000
16 O 5.676675425 0.000000000 0.623449688
17 O 1.971619963 5.873022685 1.526496317
18 O 2.493468175 3.645844212 1.771417509
19 O 3.496893543 0.000000000 3.406720856
20 O 0.317658771 1.491560194 5.262090764
21 O 2.242838463 7.149124455 4.755047312
22 O 2.996674857 5.039740667 3.597377336
23 O 2.205071218 2.264149470 3.649800751
24 O 3.950323487 7.280302125 2.632469438
25 O -0.092390306 0.000000000 -0.225723187
26 O 1.101457280 2.281784030 0.000000000
27 O 1.864946686 7.835936673 0.000000000
28 O 4.954828547 4.209915437 2.152430367
29 O 0.949691924 0.511427310 1.990520627
30 O 1.008997122 9.939033616 1.794070232
31 O 0.917956545 4.236475051 5.010095636
32 O 4.968915213 6.312158564 4.977634406
33 O 4.811628300 2.079364894 4.512575160
34 O 4.572022744 0.000000000 0.507740731
35 O 0.346245364 6.241993139 3.279330500
36 O -0.344399747 2.810263500 3.015300179
37 Ca 1.471856192 0.000000000 4.167916779
38 Ca 5.084649166 4.205890131 4.431726692
Empirical Formula: O24 Al4 Si8 Ca2 = 38 atoms
MOLECULAR POINT GROUP : C1
EIGENVALUES
-35.03590 -31.53257 -31.43341 -30.98871 -30.56602 -29.96155 -29.80522 -29.37711
-29.23118 -29.04037 -28.87182 -28.72951 -28.62781 -28.55416 -28.44674 -28.22720
-28.07560 -27.94694 -27.35579 -27.01348 -26.85516 -26.82086 -26.56122 -25.15466
-19.43337 -19.00009 -18.88115 -18.57740 -17.72936 -17.66973 -17.59298 -17.30151
-17.27747 -16.92910 -16.78099 -16.50123 -16.49848 -16.29747 -16.20934 -15.94622
-15.65687 -15.60545 -15.46857 -15.32719 -15.17742 -14.82591 -14.73740 -14.64282
-14.47155 -14.32551 -14.23736 -14.10116 -13.96184 -13.83395 -13.75827 -13.63884
-13.59937 -13.53172 -13.36859 -13.31278 -13.18653 -13.11302 -13.02496 -12.93480
-12.91290 -12.86921 -12.75351 -12.67147 -12.54872 -12.50265 -12.48499 -12.41961
-12.34521 -12.30881 -12.19633 -12.15347 -12.09867 -12.04465 -11.99413 -11.89722
-11.87500 -11.76070 -11.64435 -11.55272 -11.53048 -11.39582 -11.16835 -11.16033
-10.93138 -10.88033 -10.83586 -10.72846 -10.60473 -9.97464 -9.84632 -7.78623
-1.73842 -1.17437 -1.04620 -0.68097 -0.36579 -0.08252 0.09681 0.42601
0.67006 0.70807 0.79051 1.07597 1.11924 1.21632 1.25897 1.32913
1.41468 1.55073 1.56905 1.60104 1.70673 1.80371 1.81411 1.88387
1.91399 1.93900 2.07787 2.12260 2.16150 2.20463 2.31205 2.36720
2.39484 2.41731 2.47441 2.51691 2.57518 2.61791 2.65466 2.72556
2.82073 2.91877 2.96142 2.99786 3.12267 3.21999 3.27887 3.35202
3.46295 3.50769 3.54876 3.63157 3.67916 3.72735 3.88758 3.94567
3.99763 4.04609 4.14178 4.24247 4.39811 4.50272 4.62892 4.66734
4.76669 4.96802 5.06906 5.16399 5.21497 5.36633 5.45577 5.49591
5.65983 5.74888 5.80326 5.84068 5.99329 6.11158 6.18126 6.27343
6.32972 6.44272 6.48316 6.58409 6.65746 6.77907 6.91981 7.06776
7.09954 7.18932 7.26341 7.45540 7.64624 8.02400 8.20979 8.32869