------------------------------------------------------------------------------ LITHIUM 1S(2)2S(1), 2S CHARGE = 3.000000 SYMMETRY SPECIES S NUMBER OF BASIS FUNCTIONS 12 NUMBER OF CLOSED SHELLS 1 NUMBER OF OPEN SHELLS 1 OPEN SHELL OCCUPATION NUMBER 1 OPEN-SHELL ENERGY COEFFICIENTS J( 0, 0, 0) = 0.00000000 K( 0, 0, 0) = -1.00000000 *** FINAL SCF RESULTS *** E = -7.432695691 T = 7.432695495 V = -14.865391186 V/T = -2.000000026 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -2.4777128 -0.1963220 1S 7.2001404d+03 0.0001054 -0.0000165 1S 1.0788075d+03 0.0008183 -0.0001278 1S 2.4551630d+02 0.0042717 -0.0006695 1S 6.9530701d+01 0.0175790 -0.0027654 1S 2.2662565d+01 0.0592127 -0.0094860 1S 8.1311063d+00 0.1586656 -0.0262914 1S 3.1000960d+00 0.3158968 -0.0572006 1S 1.2283838d+00 0.4012104 -0.0951557 1S 4.9395696d-01 0.1993108 -0.1216054 1S 9.3064045d-02 0.0096564 0.3010173 1S 4.5968698d-02 -0.0052479 0.5510180 1S 2.1501489d-02 0.0017098 0.2514770 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 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 0.209 0.479 0.828 1.000 7 0.008 0.035 0.105 0.257 0.525 0.845 1.000 8 0.004 0.018 0.053 0.134 0.294 0.555 0.856 1.000 9 0.002 0.009 0.027 0.068 0.155 0.317 0.571 0.860 1.000 10 0.001 0.003 0.008 0.020 0.046 0.097 0.195 0.366 0.624 1.000 11 0.000 0.001 0.005 0.012 0.027 0.058 0.118 0.228 0.417 0.913 1.000 12 0.000 0.001 0.003 0.007 0.015 0.033 0.067 0.133 0.253 0.690 0.900 1.000 ------------------------------------------------------------------------------ BERYLLIUM 1S(2)2S(2), 1S CHARGE = 4.000000 SYMMETRY SPECIES S NUMBER OF BASIS FUNCTIONS 12 NUMBER OF CLOSED SHELLS 2 NUMBER OF OPEN SHELLS 0 OPEN SHELL OCCUPATION NUMBER 0 *** FINAL SCF RESULTS *** E = -14.572968140 T = 14.572968128 V = -29.145936268 V/T = -2.000000001 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -4.7326336 -0.3092600 1S 1.4539304d+04 0.0000925 -0.0000168 1S 2.1785913d+03 0.0007181 -0.0001313 1S 4.9581896d+02 0.0037544 -0.0006831 1S 1.4040206d+02 0.0155135 -0.0028656 1S 4.5766979d+01 0.0529369 -0.0098252 1S 1.6453679d+01 0.1456912 -0.0286090 1S 6.3170373d+00 0.3026513 -0.0637628 1S 2.5345570d+00 0.4048188 -0.1171896 1S 1.0353430d+00 0.2223609 -0.1211898 1S 2.5275698d-01 0.0129902 0.2533199 1S 1.0516971d-01 -0.0047001 0.5818703 1S 4.2605017d-02 0.0012452 0.2918004 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 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 0.209 0.480 0.828 1.000 7 0.009 0.035 0.105 0.259 0.528 0.847 1.000 8 0.004 0.018 0.054 0.136 0.298 0.561 0.860 1.000 9 0.002 0.009 0.028 0.070 0.160 0.324 0.580 0.865 1.000 10 0.001 0.003 0.010 0.025 0.057 0.121 0.239 0.435 0.708 1.000 11 0.000 0.002 0.005 0.013 0.030 0.063 0.128 0.245 0.440 0.870 1.000 12 0.000 0.001 0.003 0.006 0.015 0.032 0.066 0.129 0.243 0.589 0.862 1.000 ------------------------------------------------------------------------------