----------------------------------------------------------------------------- BORON 1S(2)2S(2)2P(1), 2P CHARGE = 5.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 12 8 NUMBER OF CLOSED SHELLS 2 0 NUMBER OF OPEN SHELLS 0 1 OPEN SHELL OCCUPATION NUMBER 0 1 OPEN-SHELL ENERGY COEFFICIENTS J( 1, 1, 0) = 0.00000000 K( 1, 1, 0) = -1.66666667 J( 1, 1, 2) = 0.00000000 K( 1, 1, 2) = 0.13333333 *** FINAL SCF RESULTS *** E = -24.528967661 T = 24.528967656 V = -49.057935316 V/T = -2.000000000 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -7.6952798 -0.4946846 1S 2.3828602d+04 0.0000886 -0.0000179 1S 3.5703653d+03 0.0006877 -0.0001394 1S 8.1256997d+02 0.0035972 -0.0007248 1S 2.3010710d+02 0.0148851 -0.0030502 1S 7.5022519d+01 0.0510424 -0.0104992 1S 2.6999936d+01 0.1419763 -0.0310609 1S 1.0405019d+01 0.2994061 -0.0705632 1S 4.2061208d+00 0.4045208 -0.1319205 1S 1.7350494d+00 0.2274481 -0.1239881 1S 4.7136821d-01 0.0157024 0.2601484 1S 1.9017256d-01 -0.0040691 0.5865736 1S 7.4119386d-02 0.0011543 0.2921155 P 2P BASIS/ORB.ENERGY -0.3098344 2P 6.9031465d+01 0.0007860 2P 1.6307514d+01 0.0060605 2P 5.1132263d+00 0.0269049 2P 1.8216249d+00 0.0898412 2P 7.1352765d-01 0.2236994 2P 2.9211202d-01 0.3730027 2P 1.2113457d-01 0.3761830 2P 4.9639669d-02 0.1386244 *** 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 0.210 0.480 0.829 1.000 7 0.009 0.035 0.106 0.260 0.529 0.848 1.000 8 0.004 0.018 0.054 0.137 0.300 0.564 0.862 1.000 9 0.002 0.009 0.028 0.072 0.162 0.329 0.586 0.867 1.000 10 0.001 0.003 0.011 0.027 0.063 0.132 0.260 0.467 0.742 1.000 11 0.000 0.002 0.005 0.014 0.032 0.068 0.137 0.260 0.461 0.861 1.000 12 0.000 0.001 0.003 0.007 0.016 0.034 0.069 0.133 0.250 0.567 0.852 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.548 1.000 3 0.183 0.671 1.000 4 0.056 0.280 0.727 1.000 5 0.018 0.102 0.348 0.767 1.000 6 0.006 0.035 0.138 0.396 0.786 1.000 7 0.002 0.012 0.050 0.163 0.417 0.791 1.000 8 0.001 0.004 0.017 0.059 0.171 0.417 0.786 1.000 ----------------------------------------------------------------------------- CARBON 1S(2)2S(2)2P(2), 3P CHARGE = 6.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 12 8 NUMBER OF CLOSED SHELLS 2 0 NUMBER OF OPEN SHELLS 0 1 OPEN SHELL OCCUPATION NUMBER 0 2 OPEN-SHELL ENERGY COEFFICIENTS J( 1, 1, 0) = 0.00000000 K( 1, 1, 0) = -0.66666667 J( 1, 1, 2) = 0.00000000 K( 1, 1, 2) = -0.06666667 *** FINAL SCF RESULTS *** E = -37.688471590 T = 37.688471622 V = -75.376943211 V/T = -1.999999999 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -11.3254385 -0.7055899 1S 3.5085405d+04 0.0000871 -0.0000185 1S 5.2570094d+03 0.0006759 -0.0001446 1S 1.1964475d+03 0.0035362 -0.0007517 1S 3.3882360d+02 0.0146432 -0.0031682 1S 1.1047665d+02 0.0503438 -0.0109344 1S 3.9782507d+01 0.1408167 -0.0326237 1S 1.5365668d+01 0.2990060 -0.0749543 1S 6.2403100d+00 0.4039630 -0.1405959 1S 2.5892591d+00 0.2278123 -0.1229981 1S 7.4114814d-01 0.0171721 0.2679277 1S 2.9337757d-01 -0.0034995 0.5871058 1S 1.1187328d-01 0.0010855 0.2902148 P 2P BASIS/ORB.ENERGY -0.4333036 2P 1.0623961d+02 0.0008282 2P 2.5121588d+01 0.0065088 2P 7.9288559d+00 0.0296927 2P 2.8604286d+00 0.0988466 2P 1.1288641d+00 0.2366096 2P 4.6235965d-01 0.3753474 2P 1.8992551d-01 0.3622197 2P 7.6154477d-02 0.1328666 *** 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 0.210 0.480 0.829 1.000 7 0.009 0.035 0.106 0.260 0.530 0.849 1.000 8 0.004 0.018 0.054 0.138 0.302 0.567 0.863 1.000 9 0.002 0.009 0.028 0.072 0.164 0.332 0.589 0.869 1.000 10 0.001 0.004 0.011 0.029 0.066 0.139 0.271 0.484 0.759 1.000 11 0.000 0.002 0.006 0.014 0.033 0.070 0.141 0.267 0.470 0.856 1.000 12 0.000 0.001 0.003 0.007 0.016 0.034 0.070 0.135 0.252 0.555 0.845 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.549 1.000 3 0.184 0.674 1.000 4 0.058 0.286 0.732 1.000 5 0.019 0.105 0.355 0.770 1.000 6 0.006 0.037 0.141 0.399 0.786 1.000 7 0.002 0.012 0.050 0.162 0.413 0.787 1.000 8 0.001 0.004 0.017 0.057 0.165 0.405 0.777 1.000 ----------------------------------------------------------------------------- NITROGEN 1S(2)2S(2)2P(3), 4S CHARGE = 7.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 12 8 NUMBER OF CLOSED SHELLS 2 0 NUMBER OF OPEN SHELLS 0 1 OPEN SHELL OCCUPATION NUMBER 0 3 OPEN-SHELL ENERGY COEFFICIENTS J( 1, 1, 0) = 0.00000000 K( 1, 1, 0) = -0.33333333 J( 1, 1, 2) = 0.00000000 K( 1, 1, 2) = -0.13333333 *** FINAL SCF RESULTS *** E = -54.400713391 T = 54.400713320 V = -108.801426711 V/T = -2.000000001 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -15.6289485 -0.9452655 1S 4.8330080d+04 0.0000864 -0.0000190 1S 7.2414527d+03 0.0006707 -0.0001484 1S 1.6480600d+03 0.0035098 -0.0007717 1S 4.6671290d+02 0.0145406 -0.0032550 1S 1.5218464d+02 0.0500691 -0.0112545 1S 5.4822831d+01 0.1405246 -0.0337575 1S 2.1207390d+01 0.2994570 -0.0781351 1S 8.6399565d+00 0.4034265 -0.1464153 1S 3.5988089d+00 0.2268731 -0.1210936 1S 1.0623930d+00 0.0180496 0.2747894 1S 4.1534003d-01 -0.0030558 0.5865312 1S 1.5609522d-01 0.0010351 0.2879156 P 2P BASIS/ORB.ENERGY -0.5675329 2P 1.5003553d+02 0.0008613 2P 3.5497789d+01 0.0068483 2P 1.1250009d+01 0.0317587 2P 4.0903179d+00 0.1052984 2P 1.6213757d+00 0.2452208 2P 6.6375724d-01 0.3762336 2P 2.7070539d-01 0.3528912 2P 1.0682750d-01 0.1292704 *** 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 0.210 0.480 0.829 1.000 7 0.009 0.035 0.106 0.260 0.530 0.849 1.000 8 0.004 0.018 0.055 0.138 0.303 0.568 0.864 1.000 9 0.002 0.009 0.028 0.073 0.165 0.333 0.591 0.870 1.000 10 0.001 0.004 0.011 0.029 0.068 0.143 0.278 0.494 0.768 1.000 11 0.000 0.002 0.006 0.015 0.034 0.072 0.144 0.271 0.475 0.852 1.000 12 0.000 0.001 0.003 0.007 0.016 0.035 0.070 0.136 0.252 0.546 0.841 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.549 1.000 3 0.185 0.676 1.000 4 0.059 0.289 0.736 1.000 5 0.019 0.107 0.359 0.772 1.000 6 0.006 0.037 0.143 0.400 0.786 1.000 7 0.002 0.013 0.051 0.162 0.410 0.784 1.000 8 0.001 0.004 0.016 0.056 0.161 0.397 0.770 1.000 ----------------------------------------------------------------------------- OXYGEN 1S(2)2S(2)2P(4), 3P CHARGE = 8.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 12 8 NUMBER OF CLOSED SHELLS 2 0 NUMBER OF OPEN SHELLS 0 1 OPEN SHELL OCCUPATION NUMBER 0 4 OPEN-SHELL ENERGY COEFFICIENTS J( 1, 1, 0) = 0.00000000 K( 1, 1, 0) = -0.16666667 J( 1, 1, 2) = 0.00000000 K( 1, 1, 2) = -0.01666667 *** FINAL SCF RESULTS *** E = -74.809073279 T = 74.809073295 V = -149.618146574 V/T = -2.000000000 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -20.6684997 -1.2442215 1S 6.3650324d+04 0.0000860 -0.0000195 1S 9.5369312d+03 0.0006674 -0.0001521 1S 2.1704934d+03 0.0034930 -0.0007907 1S 6.1466274d+02 0.0144754 -0.0033368 1S 2.0043253d+02 0.0499034 -0.0115547 1S 7.2222473d+01 0.1404049 -0.0347915 1S 2.7969878d+01 0.2999254 -0.0809877 1S 1.1422113d+01 0.4029688 -0.1515354 1S 4.7728299d+00 0.2260003 -0.1201416 1S 1.4402498d+00 0.0186193 0.2835650 1S 5.5993329d-01 -0.0027502 0.5871594 1S 2.0808916d-01 0.0010177 0.2819064 P 2P BASIS/ORB.ENERGY -0.6318169 2P 1.9112120d+02 0.0009539 2P 4.5218303d+01 0.0076117 2P 1.4350854d+01 0.0355368 2P 5.2429389d+00 0.1161933 2P 2.0795110d+00 0.2574790 2P 8.4265240d-01 0.3733559 2P 3.3606279d-01 0.3417599 2P 1.2863939d-01 0.1296645 *** 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 0.210 0.481 0.829 1.000 7 0.009 0.035 0.106 0.261 0.531 0.850 1.000 8 0.004 0.018 0.055 0.138 0.304 0.569 0.864 1.000 9 0.002 0.009 0.029 0.073 0.166 0.335 0.593 0.871 1.000 10 0.001 0.004 0.012 0.030 0.069 0.146 0.284 0.501 0.775 1.000 11 0.000 0.002 0.006 0.015 0.034 0.073 0.146 0.274 0.480 0.851 1.000 12 0.000 0.001 0.003 0.007 0.016 0.035 0.071 0.137 0.253 0.541 0.838 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.549 1.000 3 0.186 0.676 1.000 4 0.059 0.291 0.738 1.000 5 0.019 0.108 0.361 0.772 1.000 6 0.006 0.037 0.142 0.397 0.781 1.000 7 0.002 0.012 0.049 0.156 0.399 0.775 1.000 8 0.001 0.004 0.015 0.052 0.150 0.378 0.757 1.000 ----------------------------------------------------------------------------- FLUORINE 1S(2)2S(2)2P(5), 2P CHARGE = 9.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 12 8 NUMBER OF CLOSED SHELLS 2 0 NUMBER OF OPEN SHELLS 0 1 OPEN SHELL OCCUPATION NUMBER 0 5 OPEN-SHELL ENERGY COEFFICIENTS J( 1, 1, 0) = 0.00000000 K( 1, 1, 0) = -0.06666667 J( 1, 1, 2) = 0.00000000 K( 1, 1, 2) = 0.00533333 *** FINAL SCF RESULTS *** E = -99.408890084 T = 99.408890091 V = -198.817780176 V/T = -2.000000000 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -26.3825490 -1.5723999 1S 8.0943284d+04 0.0000858 -0.0000198 1S 1.2127983d+04 0.0006662 -0.0001548 1S 2.7602003d+03 0.0034868 -0.0008052 1S 7.8166830d+02 0.0144530 -0.0033993 1S 2.5489926d+02 0.0498647 -0.0117846 1S 9.1868590d+01 0.1405308 -0.0355809 1S 3.5609014d+01 0.3006005 -0.0831633 1S 1.4567395d+01 0.4025646 -0.1552214 1S 6.1010260d+00 0.2248255 -0.1187015 1S 1.8694010d+00 0.0189885 0.2899838 1S 7.2322144d-01 -0.0024944 0.5870853 1S 2.6651115d-01 0.0009988 0.2778284 P 2P BASIS/ORB.ENERGY -0.7298876 2P 2.4097541d+02 0.0010076 2P 5.7021751d+01 0.0080760 2P 1.8129256d+01 0.0379280 2P 6.6479949d+00 0.1228343 2P 2.6382678d+00 0.2646066 2P 1.0637205d+00 0.3720234 2P 4.1922450d-01 0.3346933 2P 1.5749710d-01 0.1289641 *** 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 0.210 0.481 0.829 1.000 7 0.009 0.036 0.106 0.261 0.531 0.850 1.000 8 0.004 0.018 0.055 0.139 0.304 0.570 0.865 1.000 9 0.002 0.009 0.029 0.073 0.166 0.336 0.594 0.871 1.000 10 0.001 0.004 0.012 0.030 0.070 0.148 0.287 0.506 0.780 1.000 11 0.000 0.002 0.006 0.015 0.035 0.074 0.148 0.277 0.483 0.850 1.000 12 0.000 0.001 0.003 0.007 0.016 0.035 0.071 0.137 0.253 0.537 0.836 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.549 1.000 3 0.186 0.677 1.000 4 0.059 0.293 0.739 1.000 5 0.019 0.108 0.362 0.773 1.000 6 0.006 0.037 0.142 0.395 0.779 1.000 7 0.002 0.012 0.048 0.153 0.393 0.770 1.000 8 0.001 0.004 0.015 0.050 0.144 0.368 0.750 1.000 ----------------------------------------------------------------------------- NEON 1S(2)2S(2)2P(6), 1S CHARGE = 10.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 12 8 NUMBER OF CLOSED SHELLS 2 1 NUMBER OF OPEN SHELLS 0 0 OPEN SHELL OCCUPATION NUMBER 0 0 *** FINAL SCF RESULTS *** E = -128.546472141 T = 128.546474494 V = -257.092946635 V/T = -1.999999982 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S BASIS/ORB.ENERGY -32.7721697 -1.9302078 1S 1.0027703d+05 0.0000857 -0.0000201 1S 1.5024777d+04 0.0006655 -0.0001569 1S 3.4194243d+03 0.0034834 -0.0008163 1S 9.6833099d+02 0.0144420 -0.0034470 1S 3.1576162d+02 0.0498608 -0.0119613 1S 1.1381543d+02 0.1407126 -0.0361940 1S 4.4142643d+01 0.3012716 -0.0848667 1S 1.8081932d+01 0.4022393 -0.1579855 1S 7.5854437d+00 0.2236954 -0.1171912 1S 2.3503864d+00 0.0192536 0.2948009 1S 9.0552447d-01 -0.0022842 0.5866368 1S 3.3151899d-01 0.0009817 0.2750537 P 2P BASIS/ORB.ENERGY -0.8502327 2P 2.9874009d+02 0.0010400 2P 7.0702612d+01 0.0083708 2P 2.2515939d+01 0.0395121 2P 8.2802704d+00 0.1271556 2P 3.2879672d+00 0.2691825 2P 1.3221027d+00 0.3713804 2P 5.1743659d-01 0.3298945 2P 1.9198390d-01 0.1280001 *** 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 0.210 0.481 0.829 1.000 7 0.009 0.036 0.106 0.261 0.531 0.850 1.000 8 0.004 0.018 0.055 0.139 0.305 0.571 0.865 1.000 9 0.002 0.010 0.029 0.074 0.167 0.337 0.595 0.872 1.000 10 0.001 0.004 0.012 0.031 0.071 0.149 0.290 0.510 0.784 1.000 11 0.000 0.002 0.006 0.015 0.035 0.074 0.149 0.278 0.485 0.848 1.000 12 0.000 0.001 0.003 0.007 0.016 0.035 0.071 0.137 0.254 0.534 0.834 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.549 1.000 3 0.186 0.678 1.000 4 0.060 0.294 0.740 1.000 5 0.020 0.109 0.363 0.773 1.000 6 0.006 0.037 0.142 0.394 0.778 1.000 7 0.002 0.012 0.048 0.152 0.389 0.767 1.000 8 0.001 0.003 0.014 0.048 0.141 0.361 0.744 1.000 -----------------------------------------------------------------------------