---------------------------------------------------------------------------------------------- POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S CHARGE = 19.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 20 11 NUMBER OF CLOSED SHELLS 3 2 NUMBER OF OPEN SHELLS 1 0 OPEN SHELL OCCUPATION NUMBER 1 0 OPEN-SHELL ENERGY COEFFICIENTS J( 0, 0, 0) = 0.00000000 K( 0, 0, 0) = -1.00000000 *** FINAL SCF RESULTS *** E = -599.164292579 T = 599.164286022 V = -1198.328578601 V/T = -2.000000011 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -133.5329305 -14.4898219 -1.7486789 -0.1474128 1S 3.5586635d+06 0.0000050 -0.0000014 0.0000005 -0.0000001 1S 5.3296997d+05 0.0000389 -0.0000112 0.0000037 -0.0000007 1S 1.2129563d+05 0.0002047 -0.0000589 0.0000194 -0.0000037 1S 3.4345988d+04 0.0008649 -0.0002485 0.0000818 -0.0000158 1S 1.1198379d+04 0.0031440 -0.0009070 0.0002995 -0.0000578 1S 4.0398279d+03 0.0101729 -0.0029463 0.0009698 -0.0001874 1S 1.5743355d+03 0.0296164 -0.0087275 0.0028900 -0.0005575 1S 6.5236103d+02 0.0768459 -0.0233399 0.0077132 -0.0014912 1S 2.8411703d+02 0.1705967 -0.0558966 0.0187339 -0.0036169 1S 1.2886229d+02 0.2980880 -0.1126608 0.0380209 -0.0073736 1S 6.0372641d+01 0.3435990 -0.1758377 0.0621069 -0.0120377 1S 2.8682919d+01 0.1917384 -0.1306597 0.0471179 -0.0092652 1S 1.2376894d+01 0.0273350 0.1954482 -0.0774166 0.0154251 1S 5.9571968d+00 -0.0017448 0.5633501 -0.3180778 0.0649057 1S 2.8608828d+00 0.0012412 0.3740947 -0.3358945 0.0726045 1S 1.1457122d+00 -0.0005318 0.0402678 0.2845690 -0.0749256 1S 5.3332894d-01 0.0002266 -0.0031273 0.6861649 -0.1778375 1S 2.3570045d-01 -0.0000853 0.0015456 0.2889678 -0.2299389 1S 3.8232419d-02 0.0000173 -0.0002156 0.0044259 0.6997902 1S 1.6454963d-02 -0.0000084 0.0001010 -0.0011595 0.4354320 P 2P 3P BASIS/ORB.ENERGY -11.5191023 -0.9543159 2P 2.2915039d+03 0.0004384 -0.0001340 2P 5.4310114d+02 0.0037716 -0.0011498 2P 1.7573000d+02 0.0199550 -0.0061693 2P 6.6414998d+01 0.0751715 -0.0235453 2P 2.7612465d+01 0.2010954 -0.0656574 2P 1.2100454d+01 0.3603656 -0.1212071 2P 5.4718363d+00 0.3763799 -0.1393328 2P 2.5043530d+00 0.1528566 0.0434379 2P 1.0712551d+00 0.0119093 0.4067600 2P 4.4320680d-01 0.0004548 0.5095660 2P 1.7483071d-01 -0.0000603 0.1871191 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.829 1.000 7 0.009 0.036 0.107 0.262 0.533 0.852 1.000 8 0.004 0.018 0.056 0.141 0.308 0.576 0.868 1.000 9 0.002 0.010 0.030 0.077 0.173 0.349 0.611 0.882 1.000 10 0.001 0.005 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.118 0.232 0.416 0.663 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.068 0.137 0.255 0.439 0.678 0.903 1.000 13 0.000 0.001 0.003 0.007 0.017 0.037 0.074 0.141 0.253 0.425 0.651 0.879 1.000 14 0.000 0.001 0.002 0.004 0.010 0.021 0.043 0.082 0.151 0.264 0.432 0.656 0.907 1.000 15 0.000 0.000 0.001 0.002 0.006 0.012 0.025 0.048 0.089 0.157 0.268 0.435 0.690 0.906 1.000 16 0.000 0.000 0.000 0.001 0.003 0.006 0.013 0.024 0.045 0.081 0.141 0.238 0.416 0.631 0.859 1.000 17 0.000 0.000 0.000 0.001 0.002 0.003 0.007 0.014 0.025 0.046 0.080 0.139 0.251 0.407 0.621 0.898 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.004 0.007 0.014 0.025 0.044 0.076 0.141 0.237 0.386 0.653 0.885 1.000 19 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.004 0.006 0.011 0.020 0.037 0.064 0.109 0.210 0.353 0.577 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.003 0.006 0.010 0.020 0.034 0.059 0.115 0.199 0.347 0.879 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.685 1.000 4 0.063 0.307 0.752 1.000 5 0.022 0.121 0.389 0.792 1.000 6 0.008 0.046 0.169 0.443 0.813 1.000 7 0.003 0.018 0.069 0.205 0.476 0.825 1.000 8 0.001 0.007 0.027 0.086 0.227 0.493 0.830 1.000 9 0.000 0.002 0.009 0.031 0.089 0.221 0.471 0.803 1.000 10 0.000 0.001 0.003 0.011 0.031 0.083 0.201 0.432 0.790 1.000 11 0.000 0.000 0.001 0.003 0.010 0.027 0.071 0.171 0.402 0.770 1.000 ------------------------------------------------------------------------------------------------------------------ CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S CHARGE = 20.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 20 11 NUMBER OF CLOSED SHELLS 4 2 NUMBER OF OPEN SHELLS 0 0 OPEN SHELL OCCUPATION NUMBER 0 0 *** FINAL SCF RESULTS *** E = -676.757668586 T = 676.757658613 V = -1353.515327200 V/T = -2.000000015 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -149.3636117 -16.8226160 -2.2452813 -0.1954506 1S 4.2475397d+06 0.0000046 -0.0000013 0.0000005 -0.0000001 1S 6.3601893d+05 0.0000355 -0.0000103 0.0000036 -0.0000008 1S 1.4478569d+05 0.0001867 -0.0000542 0.0000187 -0.0000045 1S 4.1034867d+04 0.0007873 -0.0002287 0.0000788 -0.0000188 1S 1.3395050d+04 0.0028587 -0.0008330 0.0002876 -0.0000688 1S 4.8375583d+03 0.0092474 -0.0027059 0.0009331 -0.0002222 1S 1.8870397d+03 0.0269717 -0.0080150 0.0027737 -0.0006638 1S 7.8254999d+02 0.0703968 -0.0215348 0.0074576 -0.0017757 1S 3.4100711d+02 0.1584950 -0.0519850 0.0181890 -0.0043639 1S 1.5468661d+02 0.2849702 -0.1069501 0.0378320 -0.0090152 1S 7.2427995d+01 0.3476908 -0.1729892 0.0635401 -0.0153875 1S 3.4396115d+01 0.2140546 -0.1483729 0.0566444 -0.0134560 1S 1.5170146d+01 0.0363589 0.1418178 -0.0588911 0.0137485 1S 7.3865864d+00 -0.0020404 0.5398446 -0.3036919 0.0788340 1S 3.5829247d+00 0.0016422 0.4259598 -0.3908418 0.1021337 1S 1.5642882d+00 -0.0007382 0.0628262 0.1586019 -0.0463216 1S 7.4791890d-01 0.0003083 -0.0023432 0.7092510 -0.2542418 1S 3.3814534d-01 -0.0001165 0.0016894 0.3854467 -0.2818718 1S 6.7000193d-02 0.0000231 -0.0001938 0.0095197 0.6579809 1S 2.6513478d-02 -0.0000098 0.0000817 -0.0026819 0.5161886 P 2P 3P BASIS/ORB.ENERGY -13.6291000 -1.3406004 2P 2.6834654d+03 0.0004067 -0.0001329 2P 6.3605656d+02 0.0035082 -0.0011431 2P 2.0595354d+02 0.0186725 -0.0061686 2P 7.7952166d+01 0.0710229 -0.0237794 2P 3.2483785d+01 0.1930769 -0.0674182 2P 1.4295789d+01 0.3537818 -0.1276073 2P 6.5044100d+00 0.3809579 -0.1508035 2P 3.0043287d+00 0.1637482 0.0362456 2P 1.3045206d+00 0.0144810 0.4185222 2P 5.5433908d-01 0.0003092 0.5170591 2P 2.2248372d-01 -0.0000538 0.1647558 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.330 0.756 1.000 5 0.037 0.152 0.415 0.800 1.000 6 0.018 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.263 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.349 0.611 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.118 0.232 0.416 0.663 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.137 0.255 0.438 0.678 0.903 1.000 13 0.000 0.001 0.003 0.008 0.017 0.037 0.075 0.143 0.257 0.431 0.658 0.885 1.000 14 0.000 0.001 0.002 0.004 0.010 0.022 0.044 0.084 0.155 0.269 0.441 0.666 0.909 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.026 0.049 0.091 0.162 0.276 0.447 0.697 0.908 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.014 0.027 0.050 0.089 0.154 0.261 0.444 0.662 0.882 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.015 0.029 0.051 0.090 0.155 0.275 0.439 0.657 0.905 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.029 0.050 0.087 0.158 0.262 0.421 0.669 0.891 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.003 0.005 0.008 0.015 0.026 0.048 0.082 0.139 0.250 0.407 0.640 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.013 0.024 0.041 0.071 0.130 0.219 0.374 0.856 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.685 1.000 4 0.063 0.307 0.753 1.000 5 0.022 0.121 0.390 0.793 1.000 6 0.008 0.047 0.170 0.446 0.815 1.000 7 0.003 0.018 0.070 0.208 0.480 0.828 1.000 8 0.001 0.007 0.028 0.088 0.231 0.500 0.834 1.000 9 0.000 0.002 0.010 0.033 0.092 0.228 0.481 0.809 1.000 10 0.000 0.001 0.003 0.011 0.033 0.089 0.212 0.448 0.801 1.000 11 0.000 0.000 0.001 0.004 0.011 0.030 0.077 0.183 0.418 0.777 1.000 ------------------------------------------------------------------------------------------------------------------ ÿ