---------------------------------------------------------------------------------------------------- ALUMINUM K(2)L(8)3S(2)3P(1), 2P CHARGE = 13.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 11 NUMBER OF CLOSED SHELLS 3 1 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 = -241.876368250 T = 241.876367134 V = -483.752735385 V/T = -2.000000005 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -58.5008529 -4.9105361 -0.3933439 1S 4.0199669d+05 0.0000293 -0.0000076 0.0000018 1S 6.0210075d+04 0.0002281 -0.0000592 0.0000137 1S 1.3701973d+04 0.0011975 -0.0003122 0.0000721 1S 3.8805557d+03 0.0050257 -0.0013091 0.0003021 1S 1.2656959d+03 0.0179265 -0.0047350 0.0010955 1S 4.5670466d+02 0.0552675 -0.0148453 0.0034322 1S 1.7783053d+02 0.1432806 -0.0409907 0.0095458 1S 7.3376799d+01 0.2897691 -0.0926749 0.0216991 1S 3.1635638d+01 0.3824500 -0.1642129 0.0395473 1S 1.3892769d+01 0.2307308 -0.1399346 0.0345463 1S 5.1564348d+00 0.0288856 0.1978310 -0.0534279 1S 2.2553593d+00 -0.0029436 0.5728222 -0.1926655 1S 9.6279689d-01 0.0016311 0.3717060 -0.2529973 1S 2.4206603d-01 -0.0005846 0.0228594 0.2868116 1S 1.1644883d-01 0.0004173 -0.0089130 0.6025060 1S 4.9628013d-02 -0.0001205 0.0021151 0.2784471 P 2P 3P BASIS/ORB.ENERGY -3.2181586 -0.2099228 2P 9.1910050d+02 0.0004661 -0.0000843 2P 2.1786492d+02 0.0039549 -0.0007089 2P 7.0310035d+01 0.0203573 -0.0037077 2P 2.6384195d+01 0.0741662 -0.0135142 2P 1.0850441d+01 0.1920180 -0.0362540 2P 4.6640631d+00 0.3356825 -0.0629710 2P 2.0254488d+00 0.3789610 -0.0797778 2P 8.6966208d-01 0.2047806 -0.0286479 2P 2.9536441d-01 0.0210517 0.2409407 2P 1.0931328d-01 -0.0019943 0.5513782 2P 3.9733211d-02 0.0008061 0.3514903 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.830 1.000 7 0.009 0.036 0.107 0.262 0.533 0.851 1.000 8 0.004 0.018 0.056 0.140 0.307 0.574 0.867 1.000 9 0.002 0.010 0.030 0.076 0.171 0.345 0.606 0.879 1.000 10 0.001 0.005 0.016 0.041 0.094 0.197 0.373 0.626 0.884 1.000 11 0.001 0.003 0.008 0.020 0.045 0.096 0.190 0.349 0.579 0.838 1.000 12 0.000 0.001 0.004 0.011 0.024 0.052 0.105 0.198 0.352 0.577 0.883 1.000 13 0.000 0.001 0.002 0.006 0.013 0.028 0.056 0.108 0.197 0.346 0.621 0.876 1.000 14 0.000 0.000 0.001 0.002 0.005 0.010 0.020 0.039 0.072 0.132 0.266 0.455 0.717 1.000 15 0.000 0.000 0.000 0.001 0.003 0.006 0.012 0.022 0.042 0.077 0.159 0.284 0.489 0.906 1.000 16 0.000 0.000 0.000 0.001 0.001 0.003 0.006 0.012 0.022 0.041 0.086 0.156 0.284 0.651 0.876 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.189 0.684 1.000 4 0.062 0.304 0.749 1.000 5 0.021 0.118 0.382 0.787 1.000 6 0.008 0.044 0.162 0.432 0.805 1.000 7 0.003 0.016 0.063 0.190 0.452 0.809 1.000 8 0.001 0.006 0.023 0.073 0.199 0.452 0.805 1.000 9 0.000 0.001 0.006 0.020 0.058 0.154 0.363 0.706 1.000 10 0.000 0.000 0.002 0.006 0.018 0.049 0.129 0.315 0.743 1.000 11 0.000 0.000 0.000 0.002 0.005 0.014 0.040 0.107 0.336 0.735 1.000 ---------------------------------------------------------------------------------------------------- SILICON K(2)L(8)3S(2)3P(2), 3P CHARGE = 14.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 11 NUMBER OF CLOSED SHELLS 3 1 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 = -288.853976653 T = 288.853985163 V = -577.707961817 V/T = -1.999999971 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -68.8122726 -6.1563962 -0.5397503 1S 4.8905568d+05 0.0000277 -0.0000074 0.0000019 1S 7.3262109d+04 0.0002152 -0.0000572 0.0000147 1S 1.6675874d+04 0.0011296 -0.0003014 0.0000773 1S 4.7232649d+03 0.0047423 -0.0012653 0.0003239 1S 1.5405476d+03 0.0169378 -0.0045757 0.0011750 1S 5.5587739d+02 0.0523874 -0.0144040 0.0036936 1S 2.1643688d+02 0.1369108 -0.0399438 0.0103291 1S 8.9291664d+01 0.2812989 -0.0916733 0.0238159 1S 3.8481733d+01 0.3827803 -0.1650425 0.0442213 1S 1.6909024d+01 0.2440506 -0.1515172 0.0416117 1S 6.4420972d+00 0.0342287 0.1690500 -0.0503598 1S 2.8717733d+00 -0.0033913 0.5692199 -0.2167881 1S 1.2490770d+00 0.0018907 0.3977415 -0.2860679 1S 3.5803899d-01 -0.0006999 0.0290303 0.2673338 1S 1.6905470d-01 0.0004445 -0.0085540 0.6332679 1S 7.0447688d-02 -0.0001247 0.0020183 0.2883590 P 2P 3P BASIS/ORB.ENERGY -4.2559017 -0.2970479 2P 1.1355149d+03 0.0004389 -0.0000945 2P 2.6916647d+02 0.0037422 -0.0007961 2P 8.6957543d+01 0.0194400 -0.0042204 2P 3.2707782d+01 0.0716838 -0.0155252 2P 1.3499686d+01 0.1885435 -0.0426476 2P 5.8423848d+00 0.3356751 -0.0752572 2P 2.5692917d+00 0.3812558 -0.0975093 2P 1.1253417d+00 0.2020660 -0.0231207 2P 3.9887760d-01 0.0208410 0.2921907 2P 1.5323530d-01 -0.0016861 0.5508108 2P 5.7262877d-02 0.0007448 0.2973762 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.330 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.262 0.533 0.851 1.000 8 0.004 0.018 0.056 0.140 0.307 0.574 0.867 1.000 9 0.002 0.010 0.030 0.076 0.171 0.345 0.606 0.879 1.000 10 0.001 0.005 0.016 0.041 0.094 0.197 0.373 0.626 0.884 1.000 11 0.001 0.003 0.008 0.020 0.046 0.098 0.194 0.355 0.587 0.845 1.000 12 0.000 0.001 0.004 0.011 0.025 0.054 0.108 0.205 0.363 0.591 0.888 1.000 13 0.000 0.001 0.002 0.006 0.014 0.029 0.059 0.113 0.206 0.360 0.634 0.881 1.000 14 0.000 0.000 0.001 0.002 0.005 0.011 0.023 0.045 0.084 0.152 0.299 0.498 0.759 1.000 15 0.000 0.000 0.001 0.001 0.003 0.007 0.013 0.026 0.048 0.088 0.177 0.310 0.522 0.902 1.000 16 0.000 0.000 0.000 0.001 0.002 0.003 0.007 0.013 0.025 0.046 0.094 0.169 0.301 0.638 0.870 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.189 0.684 1.000 4 0.063 0.305 0.750 1.000 5 0.022 0.119 0.384 0.789 1.000 6 0.008 0.045 0.164 0.436 0.808 1.000 7 0.003 0.016 0.064 0.195 0.460 0.814 1.000 8 0.001 0.006 0.024 0.077 0.207 0.465 0.813 1.000 9 0.000 0.002 0.007 0.022 0.064 0.167 0.384 0.725 1.000 10 0.000 0.000 0.002 0.007 0.020 0.056 0.144 0.340 0.759 1.000 11 0.000 0.000 0.001 0.002 0.006 0.017 0.046 0.121 0.357 0.747 1.000 ---------------------------------------------------------------------------------------------------- PHOSPHORUS K(2)L(8)3S(2)3P(3), 4S CHARGE = 15.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 11 NUMBER OF CLOSED SHELLS 3 1 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 = -340.718336174 T = 340.718334028 V = -681.436670203 V/T = -2.000000006 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -79.9695162 -7.5109411 -0.6963079 1S 5.8029857d+05 0.0000266 -0.0000072 0.0000020 1S 8.6916650d+04 0.0002069 -0.0000562 0.0000154 1S 1.9780137d+04 0.0010863 -0.0002956 0.0000813 1S 5.6021341d+03 0.0045616 -0.0012421 0.0003409 1S 1.8272336d+03 0.0163054 -0.0044902 0.0012368 1S 6.5932890d+02 0.0505357 -0.0141744 0.0038974 1S 2.5675983d+02 0.1327048 -0.0393986 0.0109323 1S 1.0598824d+02 0.2752213 -0.0912596 0.0254337 1S 4.5720025d+01 0.3819539 -0.1659049 0.0477727 1S 2.0131493d+01 0.2531828 -0.1599356 0.0472385 1S 7.8455248d+00 0.0387019 0.1477803 -0.0469116 1S 3.5426499d+00 -0.0035852 0.5666447 -0.2352802 1S 1.5624610d+00 0.0020369 0.4158830 -0.3107712 1S 4.8649205d-01 -0.0007675 0.0342322 0.2604511 1S 2.2572319d-01 0.0004431 -0.0078778 0.6521926 1S 9.3091357d-02 -0.0001238 0.0019417 0.2923074 P 2P 3P BASIS/ORB.ENERGY -5.4007924 -0.3916170 2P 1.3578194d+03 0.0004263 -0.0001021 2P 3.2184261d+02 0.0036465 -0.0008631 2P 1.0404960d+02 0.0190582 -0.0046046 2P 3.9208515d+01 0.0708264 -0.0170979 2P 1.6228905d+01 0.1879516 -0.0474796 2P 7.0592600d+00 0.3378247 -0.0850321 2P 3.1354235d+00 0.3818074 -0.1096472 2P 1.3965704d+00 0.1959243 -0.0164542 2P 5.1842032d-01 0.0200708 0.3224679 2P 2.0338157d-01 -0.0013732 0.5459914 2P 7.7000237d-02 0.0005233 0.2688494 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.830 1.000 7 0.009 0.036 0.107 0.262 0.533 0.851 1.000 8 0.004 0.018 0.056 0.140 0.307 0.574 0.867 1.000 9 0.002 0.010 0.030 0.076 0.171 0.346 0.606 0.879 1.000 10 0.001 0.005 0.016 0.041 0.095 0.197 0.374 0.627 0.884 1.000 11 0.001 0.003 0.008 0.020 0.047 0.100 0.198 0.361 0.595 0.852 1.000 12 0.000 0.001 0.004 0.011 0.026 0.056 0.112 0.210 0.371 0.603 0.891 1.000 13 0.000 0.001 0.002 0.006 0.014 0.030 0.061 0.117 0.214 0.372 0.642 0.885 1.000 14 0.000 0.000 0.001 0.003 0.006 0.013 0.026 0.050 0.092 0.167 0.321 0.526 0.785 1.000 15 0.000 0.000 0.001 0.001 0.003 0.007 0.014 0.028 0.052 0.096 0.189 0.327 0.541 0.898 1.000 16 0.000 0.000 0.000 0.001 0.002 0.004 0.007 0.014 0.027 0.050 0.100 0.178 0.313 0.629 0.867 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 0.305 0.751 1.000 5 0.022 0.120 0.386 0.790 1.000 6 0.008 0.045 0.166 0.439 0.810 1.000 7 0.003 0.017 0.066 0.198 0.466 0.818 1.000 8 0.001 0.006 0.025 0.080 0.214 0.475 0.820 1.000 9 0.000 0.002 0.007 0.025 0.071 0.181 0.407 0.744 1.000 10 0.000 0.001 0.002 0.008 0.023 0.063 0.158 0.362 0.768 1.000 11 0.000 0.000 0.001 0.002 0.007 0.019 0.052 0.132 0.369 0.753 1.000 ---------------------------------------------------------------------------------------------------- SULFUR K(2)L(8)3S(2)3P(4), 3P CHARGE = 16.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 11 NUMBER OF CLOSED SHELLS 3 1 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 = -397.504352448 T = 397.504383563 V = -795.008736011 V/T = -1.999999922 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -92.0042064 -9.0040888 -0.8793795 1S 6.9056727d+05 0.0000252 -0.0000070 0.0000020 1S 1.0344796d+05 0.0001958 -0.0000541 0.0000157 1S 2.3544076d+04 0.0010284 -0.0002846 0.0000827 1S 6.6662989d+03 0.0043226 -0.0011976 0.0003473 1S 2.1730209d+03 0.0154854 -0.0043344 0.0012618 1S 7.8327346d+02 0.0482083 -0.0137482 0.0039942 1S 3.0458366d+02 0.1276569 -0.0384315 0.0112723 1S 1.2553141d+02 0.2684446 -0.0901599 0.0265568 1S 5.4071637d+01 0.3815762 -0.1662080 0.0506356 1S 2.3805843d+01 0.2635636 -0.1684081 0.0526893 1S 9.4480677d+00 0.0437311 0.1268935 -0.0421815 1S 4.2983057d+00 -0.0037108 0.5644402 -0.2504991 1S 1.9116528d+00 0.0021540 0.4330342 -0.3335501 1S 6.2623108d-01 -0.0008258 0.0391481 0.2636512 1S 2.8736635d-01 0.0004432 -0.0074322 0.6664098 1S 1.1723665d-01 -0.0001239 0.0019501 0.2887175 P 2P 3P BASIS/ORB.ENERGY -6.6822920 -0.4372311 2P 1.5218266d+03 0.0004531 -0.0001162 2P 3.6075848d+02 0.0038767 -0.0009843 2P 1.1663542d+02 0.0202714 -0.0052485 2P 4.3971427d+01 0.0752581 -0.0195408 2P 1.8212803d+01 0.1981168 -0.0538454 2P 7.9306126d+00 0.3503929 -0.0955944 2P 3.5423316d+00 0.3767598 -0.1177535 2P 1.5971590d+00 0.1716133 0.0086572 2P 6.2177455d-01 0.0155402 0.3581090 2P 2.4244909d-01 -0.0000278 0.5262015 2P 9.0255870d-02 0.0004340 0.2495800 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.532 0.851 1.000 8 0.004 0.018 0.055 0.140 0.306 0.573 0.867 1.000 9 0.002 0.010 0.030 0.076 0.171 0.345 0.605 0.879 1.000 10 0.001 0.005 0.016 0.041 0.094 0.197 0.373 0.626 0.884 1.000 11 0.001 0.003 0.008 0.021 0.048 0.101 0.200 0.365 0.600 0.857 1.000 12 0.000 0.001 0.004 0.011 0.026 0.057 0.113 0.214 0.378 0.611 0.893 1.000 13 0.000 0.001 0.002 0.006 0.014 0.031 0.062 0.120 0.219 0.380 0.647 0.887 1.000 14 0.000 0.000 0.001 0.003 0.006 0.013 0.027 0.053 0.098 0.178 0.336 0.544 0.801 1.000 15 0.000 0.000 0.001 0.002 0.003 0.007 0.015 0.029 0.055 0.101 0.197 0.337 0.553 0.895 1.000 16 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.015 0.028 0.052 0.103 0.182 0.319 0.622 0.864 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 0.306 0.751 1.000 5 0.022 0.120 0.386 0.790 1.000 6 0.008 0.045 0.167 0.439 0.811 1.000 7 0.003 0.017 0.067 0.200 0.469 0.821 1.000 8 0.001 0.006 0.026 0.082 0.219 0.482 0.824 1.000 9 0.000 0.002 0.008 0.027 0.076 0.194 0.429 0.765 1.000 10 0.000 0.001 0.002 0.008 0.025 0.067 0.168 0.376 0.765 1.000 11 0.000 0.000 0.001 0.002 0.007 0.020 0.054 0.136 0.361 0.746 1.000 ---------------------------------------------------------------------------------------------------- CHLORINE K(2)L(8)3S(2)3P(5), 2P CHARGE = 17.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 11 NUMBER OF CLOSED SHELLS 3 1 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 = -459.481433044 T = 459.481430675 V = -918.962863719 V/T = -2.000000005 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -104.8841566 -10.6072612 -1.0727504 1S 7.9423662d+05 0.0000247 -0.0000069 0.0000021 1S 1.1897905d+05 0.0001916 -0.0000537 0.0000162 1S 2.7083835d+04 0.0010056 -0.0002823 0.0000855 1S 7.6727231d+03 0.0042236 -0.0011878 0.0003589 1S 2.5023759d+03 0.0151280 -0.0042953 0.0013033 1S 9.0252723d+02 0.0471094 -0.0136348 0.0041284 1S 3.5125997d+02 0.1249803 -0.0381315 0.0116610 1S 1.4494698d+02 0.2641519 -0.0899039 0.0276094 1S 6.2527791d+01 0.3801184 -0.1667579 0.0530230 1S 2.7595766d+01 0.2694875 -0.1740187 0.0568700 1S 1.1133638d+01 0.0474793 0.1126350 -0.0386709 1S 5.0965268d+00 -0.0036619 0.5626646 -0.2633068 1S 2.2853880d+00 0.0021903 0.4442322 -0.3505718 1S 7.7925194d-01 -0.0008528 0.0432072 0.2663214 1S 3.5413997d-01 0.0004275 -0.0068040 0.6764243 1S 1.4356423d-01 -0.0001206 0.0019330 0.2871193 P 2P 3P BASIS/ORB.ENERGY -8.0719835 -0.5062453 2P 1.6717036d+03 0.0004897 -0.0001325 2P 3.9632553d+02 0.0041859 -0.0011264 2P 1.2814388d+02 0.0218633 -0.0059797 2P 4.8329900d+01 0.0808527 -0.0223185 2P 2.0023908d+01 0.2104209 -0.0606021 2P 8.7171945d+00 0.3645363 -0.1068303 2P 3.9014049d+00 0.3695683 -0.1218783 2P 1.7617736d+00 0.1453202 0.0392233 2P 7.1932913d-01 0.0108028 0.3857490 2P 2.8347120d-01 0.0011366 0.5067245 2P 1.0593434d-01 0.0003477 0.2267625 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.151 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 0.851 1.000 8 0.004 0.018 0.056 0.140 0.307 0.574 0.867 1.000 9 0.002 0.010 0.030 0.076 0.171 0.345 0.606 0.879 1.000 10 0.001 0.005 0.016 0.041 0.095 0.198 0.375 0.628 0.885 1.000 11 0.001 0.003 0.008 0.021 0.048 0.103 0.203 0.369 0.606 0.861 1.000 12 0.000 0.001 0.005 0.012 0.027 0.058 0.116 0.218 0.384 0.618 0.894 1.000 13 0.000 0.001 0.002 0.006 0.015 0.032 0.064 0.123 0.224 0.388 0.652 0.889 1.000 14 0.000 0.000 0.001 0.003 0.007 0.014 0.029 0.056 0.104 0.187 0.348 0.559 0.813 1.000 15 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.031 0.058 0.106 0.203 0.346 0.563 0.893 1.000 16 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.030 0.054 0.106 0.187 0.324 0.617 0.862 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 0.306 0.751 1.000 5 0.022 0.120 0.387 0.790 1.000 6 0.008 0.045 0.167 0.439 0.810 1.000 7 0.003 0.017 0.067 0.200 0.469 0.821 1.000 8 0.001 0.006 0.026 0.082 0.220 0.484 0.825 1.000 9 0.000 0.002 0.009 0.028 0.081 0.205 0.448 0.784 1.000 10 0.000 0.001 0.003 0.009 0.027 0.072 0.179 0.397 0.770 1.000 11 0.000 0.000 0.001 0.003 0.008 0.022 0.058 0.146 0.366 0.747 1.000 ---------------------------------------------------------------------------------------------------- ARGON 1S(2)2S(2)2P(6)3S(2)3P(6), 1S CHARGE = 18.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 11 NUMBER OF CLOSED SHELLS 3 2 NUMBER OF OPEN SHELLS 0 0 OPEN SHELL OCCUPATION NUMBER 0 0 *** FINAL SCF RESULTS *** E = -526.816781693 T = 526.816786157 V = -1053.633567850 V/T = -1.999999992 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -118.6100681 -12.3219211 -1.2771836 1S 9.0594654d+05 0.0000242 -0.0000069 0.0000021 1S 1.3567833d+05 0.0001878 -0.0000533 0.0000166 1S 3.0875153d+04 0.0009863 -0.0002804 0.0000878 1S 8.7435747d+03 0.0041445 -0.0011807 0.0003686 1S 2.8515182d+03 0.0148462 -0.0042683 0.0013380 1S 1.0287890d+03 0.0462447 -0.0135571 0.0042402 1S 4.0062368d+02 0.1229051 -0.0379439 0.0119901 1S 1.6543793d+02 0.2608854 -0.0898461 0.0285110 1S 7.1440876d+01 0.3789119 -0.1674699 0.0550751 1S 3.1593420d+01 0.2739134 -0.1784896 0.0603735 1S 1.2909758d+01 0.0505254 0.1023175 -0.0359599 1S 5.9392494d+00 -0.0035852 0.5618316 -0.2747255 1S 2.6826989d+00 0.0022011 0.4515184 -0.3634586 1S 9.4345618d-01 -0.0008714 0.0464357 0.2707281 1S 4.2511714d-01 0.0004106 -0.0061107 0.6832680 1S 1.7179354d-01 -0.0001175 0.0019043 0.2851121 P 2P 3P BASIS/ORB.ENERGY -9.5712015 -0.5908538 2P 1.8688067d+03 0.0005056 -0.0001416 2P 4.4294722d+02 0.0043266 -0.0012096 2P 1.4319547d+02 0.0226449 -0.0064164 2P 5.4013866d+01 0.0838272 -0.0240982 2P 2.2378905d+01 0.2176968 -0.0651219 2P 9.7396561d+00 0.3740702 -0.1153134 2P 4.3610083d+00 0.3653841 -0.1233621 2P 1.9585564d+00 0.1289953 0.0651709 2P 8.2555522d-01 0.0069527 0.4037348 2P 3.2961519d-01 0.0008222 0.4903394 2P 1.2421539d-01 -0.0001491 0.2085179 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.851 1.000 8 0.004 0.018 0.056 0.140 0.307 0.574 0.868 1.000 9 0.002 0.010 0.030 0.076 0.172 0.346 0.607 0.879 1.000 10 0.001 0.005 0.016 0.041 0.095 0.198 0.376 0.629 0.886 1.000 11 0.001 0.003 0.008 0.021 0.049 0.104 0.205 0.373 0.611 0.865 1.000 12 0.000 0.002 0.005 0.012 0.027 0.059 0.118 0.221 0.388 0.624 0.896 1.000 13 0.000 0.001 0.003 0.007 0.015 0.033 0.066 0.125 0.228 0.394 0.656 0.891 1.000 14 0.000 0.000 0.001 0.003 0.007 0.015 0.030 0.058 0.108 0.194 0.358 0.570 0.822 1.000 15 0.000 0.000 0.001 0.002 0.004 0.008 0.017 0.032 0.060 0.110 0.208 0.353 0.570 0.890 1.000 16 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.031 0.056 0.109 0.190 0.328 0.613 0.862 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 0.306 0.751 1.000 5 0.022 0.120 0.387 0.790 1.000 6 0.008 0.045 0.167 0.439 0.810 1.000 7 0.003 0.017 0.067 0.201 0.469 0.822 1.000 8 0.001 0.006 0.026 0.082 0.218 0.482 0.823 1.000 9 0.000 0.002 0.009 0.029 0.084 0.211 0.458 0.797 1.000 10 0.000 0.001 0.003 0.010 0.028 0.076 0.187 0.413 0.775 1.000 11 0.000 0.000 0.001 0.003 0.008 0.023 0.062 0.154 0.373 0.751 1.000 ----------------------------------------------------------------------------------------------------